2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate

C204H164Br12Cl10N48O59S24-12 — CID 172916988

IUPAC2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5O)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C68H58Br4Cl4N16O21S8.C68H58Br4Cl4N16O19S8.C68H60Br4Cl2N16O19S8/c69-43-21-35(57(93)53(71)59(43)95)29-79-87-61(97)55(85-47-15-9-37(73)23-45(47)75)63(99)89-91-67(116)83-41-13-7-33(51(27-41)120(107,108)109)3-1-31-5-11-39(25-49(31)118(101,102)103)81-65(114)77-17-19-113-20-18-78-66(115)82-40-12-6-32(50(26-40)119(104,105)106)2-4-34-8-14-42(28-52(34)121(110,111)112)84-68(117)92-90-64(100)56(86-48-16-10-38(74)24-46(48)76)62(98)88-80-30-36-22-44(70)60(96)54(72)58(36)94;69-45-21-33(22-46(70)59(45)93)31-79-87-61(95)57(85-51-15-9-39(73)25-49(51)75)63(97)89-91-67(114)83-43-13-7-37(55(29-43)118(105,106)107)3-1-35-5-11-41(27-53(35)116(99,100)101)81-65(112)77-17-19-111-20-18-78-66(113)82-42-12-6-36(54(28-42)117(102,103)104)2-4-38-8-14-44(30-56(38)119(108,109)110)84-68(115)92-90-64(98)58(86-52-16-10-40(74)26-50(52)76)62(96)88-80-32-34-23-47(71)60(94)48(72)24-34;69-49-25-35(26-50(70)59(49)91)33-77-85-61(93)57(79-43-17-9-41(73)10-18-43)63(95)87-89-67(112)83-47-15-7-39(55(31-47)116(103,104)105)3-1-37-5-13-45(29-53(37)114(97,98)99)81-65(110)75-21-23-109-24-22-76-66(111)82-46-14-6-38(54(30-46)115(100,101)102)2-4-40-8-16-48(32-56(40)117(106,107)108)84-68(113)90-88-64(96)58(80-44-19-11-42(74)12-20-44)62(94)86-78-34-36-27-51(71)60(92)52(72)28-36/h1-16,21-30,55-56,85-86,93-96H,17-20H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H2,77,81,114)(H2,78,82,115)(H2,83,91,116)(H2,84,92,117)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112);1-16,21-32,57-58,85-86,93-94H,17-20H2,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H2,77,81,112)(H2,78,82,113)(H2,83,91,114)(H2,84,92,115)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110);1-20,25-34,57-58,79-80,91-92H,21-24H2,(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H2,75,81,110)(H2,76,82,111)(H2,83,89,112)(H2,84,90,113)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)/p-12/b3-1+,4-2+,79-29+,80-30+;3-1+,4-2+,79-31+,80-32+;3-1+,4-2+,77-33+,78-34+
InChIKeyVGNBUICPOYBPGV-RPMMPTGLSA-B
MW6314.82 g/mol
LogP27.82
Rot. Bonds90

About 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate

2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate (PubChem CID 172916988) has the molecular formula C204H164Br12Cl10N48O59S24-12 and a molecular weight of 6314.82 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate.

Molecular Properties

Compound Name2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate
PubChem CID172916988
Molecular FormulaC204H164Br12Cl10N48O59S24-12
Molecular Weight6314.82 g/mol
Exact Mass6293.18
IUPAC Name2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5O)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C68H58Br4Cl4N16O21S8.C68H58Br4Cl4N16O19S8.C68H60Br4Cl2N16O19S8/c69-43-21-35(57(93)53(71)59(43)95)29-79-87-61(97)55(85-47-15-9-37(73)23-45(47)75)63(99)89-91-67(116)83-41-13-7-33(51(27-41)120(107,108)109)3-1-31-5-11-39(25-49(31)118(101,102)103)81-65(114)77-17-19-113-20-18-78-66(115)82-40-12-6-32(50(26-40)119(104,105)106)2-4-34-8-14-42(28-52(34)121(110,111)112)84-68(117)92-90-64(100)56(86-48-16-10-38(74)24-46(48)76)62(98)88-80-30-36-22-44(70)60(96)54(72)58(36)94;69-45-21-33(22-46(70)59(45)93)31-79-87-61(95)57(85-51-15-9-39(73)25-49(51)75)63(97)89-91-67(114)83-43-13-7-37(55(29-43)118(105,106)107)3-1-35-5-11-41(27-53(35)116(99,100)101)81-65(112)77-17-19-111-20-18-78-66(113)82-42-12-6-36(54(28-42)117(102,103)104)2-4-38-8-14-44(30-56(38)119(108,109)110)84-68(115)92-90-64(98)58(86-52-16-10-40(74)26-50(52)76)62(96)88-80-32-34-23-47(71)60(94)48(72)24-34;69-49-25-35(26-50(70)59(49)91)33-77-85-61(93)57(79-43-17-9-41(73)10-18-43)63(95)87-89-67(112)83-47-15-7-39(55(31-47)116(103,104)105)3-1-37-5-13-45(29-53(37)114(97,98)99)81-65(110)75-21-23-109-24-22-76-66(111)82-46-14-6-38(54(30-46)115(100,101)102)2-4-40-8-16-48(32-56(40)117(106,107)108)84-68(113)90-88-64(96)58(80-44-19-11-42(74)12-20-44)62(94)86-78-34-36-27-51(71)60(92)52(72)28-36/h1-16,21-30,55-56,85-86,93-96H,17-20H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H2,77,81,114)(H2,78,82,115)(H2,83,91,116)(H2,84,92,117)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112);1-16,21-32,57-58,85-86,93-94H,17-20H2,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H2,77,81,112)(H2,78,82,113)(H2,83,91,114)(H2,84,92,115)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110);1-20,25-34,57-58,79-80,91-92H,21-24H2,(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H2,75,81,110)(H2,76,82,111)(H2,83,89,112)(H2,84,90,113)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)/p-12/b3-1+,4-2+,79-29+,80-30+;3-1+,4-2+,79-31+,80-32+;3-1+,4-2+,77-33+,78-34+
InChIKeyVGNBUICPOYBPGV-RPMMPTGLSA-B
XLogP27.82
TPSA1660.19 Ų
H-Bond Donors50
H-Bond Acceptors83
Rotatable Bonds90
Heavy Atoms357
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006314.82
LogP ≤ 527.82
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1083

Analyze 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate with MolForge

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Related Compounds

2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate
CID 90702093
2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonate;chloromethane
CID 136660688
2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid
CID 90912167
2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid
CID 136641480
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 137125573
2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid
CID 90858884
2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate
CID 91417245
N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide
CID 135446100
2-(4-chlorophenyl)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137171959
3-[2-[(4-azidophenyl)carbamothioyl]hydrazinyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)-3-oxopropanamide;N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydrazinyl-2-(naphthalen-2-ylamino)-3-oxopropanamide;N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)-3-oxo-3-[2-(phenylcarbamothioyl)hydrazinyl]propanamide;dimethyl 2-(naphthalen-2-ylamino)propanedioate;ethane;naphthalen-2-amine;2-(naphthalen-2-ylamino)propanedihydrazide
CID 172952808
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide
CID 143711819
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 135715707

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?
The IUPAC name of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate (CID 172916988) is 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate.
What is the SMILES notation for 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?
The canonical SMILES for 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C/c5cc(Br)c(O)c(Br)c5O)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?
The InChIKey is VGNBUICPOYBPGV-RPMMPTGLSA-B. The full InChI is InChI=1S/C68H58Br4Cl4N16O21S8.C68H58Br4Cl4N16O19S8.C68H60Br4Cl2N16O19S8/c69-43-21-35(57(93)53(71)59(43)95)29-79-87-61(97)55(85-47-15-9-37(73)23-45(47)75)63(99)89-91-67(116)83-41-13-7-33(51(27-41)120(107,108)109)3-1-31-5-11-39(25-49(31)118(101,102)103)81-65(114)77-17-19-113-20-18-78-66(115)82-40-12-6-32(50(26-40)119(104,105)106)2-4-34-8-14-42(28-52(34)121(110,111)112)84-68(117)92-90-64(100)56(86-48-16-10-38(74)24-46(48)76)62(98)88-80-30-36-22-44(70)60(96)54(72)58(36)94;69-45-21-33(22-46(70)59(45)93)31-79-87-61(95)57(85-51-15-9-39(73)25-49(51)75)63(97)89-91-67(114)83-43-13-7-37(55(29-43)118(105,106)107)3-1-35-5-11-41(27-53(35)116(99,100)101)81-65(112)77-17-19-111-20-18-78-66(113)82-42-12-6-36(54(28-42)117(102,103)104)2-4-38-8-14-44(30-56(38)119(108,109)110)84-68(115)92-90-64(98)58(86-52-16-10-40(74)26-50(52)76)62(96)88-80-32-34-23-47(71)60(94)48(72)24-34;69-49-25-35(26-50(70)59(49)91)33-77-85-61(93)57(79-43-17-9-41(73)10-18-43)63(95)87-89-67(112)83-47-15-7-39(55(31-47)116(103,104)105)3-1-37-5-13-45(29-53(37)114(97,98)99)81-65(110)75-21-23-109-24-22-76-66(111)82-46-14-6-38(54(30-46)115(100,101)102)2-4-40-8-16-48(32-56(40)117(106,107)108)84-68(113)90-88-64(96)58(80-44-19-11-42(74)12-20-44)62(94)86-78-34-36-27-51(71)60(92)52(72)28-36/h1-16,21-30,55-56,85-86,93-96H,17-20H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H2,77,81,114)(H2,78,82,115)(H2,83,91,116)(H2,84,92,117)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112);1-16,21-32,57-58,85-86,93-94H,17-20H2,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H2,77,81,112)(H2,78,82,113)(H2,83,91,114)(H2,84,92,115)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110);1-20,25-34,57-58,79-80,91-92H,21-24H2,(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H2,75,81,110)(H2,76,82,111)(H2,83,89,112)(H2,84,90,113)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)/p-12/b3-1+,4-2+,79-29+,80-30+;3-1+,4-2+,79-31+,80-32+;3-1+,4-2+,77-33+,78-34+.
What are the key properties of 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?
2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate has a molecular weight of 6314.82 g/mol, XLogP of 27.82, 90 rotatable bonds, 50 hydrogen bond donors, and 83 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[2-(4-chloroanilino)-3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate;2-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate is sourced from PubChem (CID 172916988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).