sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C273H314BrCl2N22NaO53S26 — CID 162028368

IUPACsodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC=S(=O)(O)OCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCCC(C)S(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21.CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCOS(=O)O.CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3ccccc3c2N1CCOS(=O)O.CCC(=Cc1sc2ccccc2[n+]1CC(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(=Cc1sc3ccc4ccccc4c3[n+]1CCCOS(=O)O)S2.O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(Br)cc3N2CCCS(=O)(=O)O)sc2ccc3ccccc3c21.O=S(O)OCCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.[Na+]
InChIInChI=1S/C36H36N2O6S4.C32H30N2O6S4.C31H28N2O7S3.C29H27ClN2O8S2.C29H29ClN2O6S4.C29H26N2O6S2.C26H26N2O7S4.C25H23BrN2O7S3.6C6H15N.Na/c1-3-47(39,40)44-22-21-38-32-24-30(28-14-8-5-9-15-28)17-19-34(32)46-36(38)25-35-37(20-10-11-26(2)48(41,42)43)31-23-29(16-18-33(31)45-35)27-12-6-4-7-13-27;1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29;34-42(35)39-18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(36,37)38)31-25-11-5-4-10-23(25)13-15-28(31)41-30;1-2-20(16-28-31(12-14-38-41(33)34)25-19-23(30)9-11-27(25)40-28)17-29-32(13-15-42(35,36)37)24-18-22(8-10-26(24)39-29)21-6-4-3-5-7-21;1-2-20(17-27-31(13-5-15-41(33,34)35)24-19-22(30)10-12-25(24)39-27)18-28-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-26(29)40-28;1-2-20(17-28-31(19-29(32)33)23-10-6-7-11-26(23)38-28)16-27-30(14-15-39(34,35)36)24-18-22(12-13-25(24)37-27)21-8-4-3-5-9-21;1-34-19-9-11-22-21(16-19)27(13-5-15-39(31,32)33)24(36-22)17-25-28(12-4-14-35-38(29)30)26-20-7-3-2-6-18(20)8-10-23(26)37-25;26-18-8-9-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-10-22(25)36-24;6*1-4-7(5-2)6-3;/h3-9,12-19,23-26H,10-11,20-22H2,1-2H3,(H-,39,40,41,42,43);3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39);1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38);3-11,16-19H,2,12-15H2,1H3,(H-,33,34,35,36,37);3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38);3-13,16-18H,2,14-15,19H2,1H3,(H-,32,33,34,35,36);2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33);1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);6*4-6H2,1-3H3;/q;;;;;;;;;;;;;;+1/p-1
InChIKeyYVRNBADBRJPLMB-UHFFFAOYSA-M
MW5759.16 g/mol
LogP50.93
Rot. Bonds103

About sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 162028368) has the molecular formula C273H314BrCl2N22NaO53S26 and a molecular weight of 5759.16 g/mol. Its IUPAC name is sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID162028368
Molecular FormulaC273H314BrCl2N22NaO53S26
Molecular Weight5759.16 g/mol
Exact Mass5751.37
IUPAC Namesodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC=S(=O)(O)OCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCCC(C)S(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21.CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCOS(=O)O.CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3ccccc3c2N1CCOS(=O)O.CCC(=Cc1sc2ccccc2[n+]1CC(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(=Cc1sc3ccc4ccccc4c3[n+]1CCCOS(=O)O)S2.O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(Br)cc3N2CCCS(=O)(=O)O)sc2ccc3ccccc3c21.O=S(O)OCCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.[Na+]
InChIInChI=1S/C36H36N2O6S4.C32H30N2O6S4.C31H28N2O7S3.C29H27ClN2O8S2.C29H29ClN2O6S4.C29H26N2O6S2.C26H26N2O7S4.C25H23BrN2O7S3.6C6H15N.Na/c1-3-47(39,40)44-22-21-38-32-24-30(28-14-8-5-9-15-28)17-19-34(32)46-36(38)25-35-37(20-10-11-26(2)48(41,42)43)31-23-29(16-18-33(31)45-35)27-12-6-4-7-13-27;1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29;34-42(35)39-18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(36,37)38)31-25-11-5-4-10-23(25)13-15-28(31)41-30;1-2-20(16-28-31(12-14-38-41(33)34)25-19-23(30)9-11-27(25)40-28)17-29-32(13-15-42(35,36)37)24-18-22(8-10-26(24)39-29)21-6-4-3-5-7-21;1-2-20(17-27-31(13-5-15-41(33,34)35)24-19-22(30)10-12-25(24)39-27)18-28-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-26(29)40-28;1-2-20(17-28-31(19-29(32)33)23-10-6-7-11-26(23)38-28)16-27-30(14-15-39(34,35)36)24-18-22(12-13-25(24)37-27)21-8-4-3-5-9-21;1-34-19-9-11-22-21(16-19)27(13-5-15-39(31,32)33)24(36-22)17-25-28(12-4-14-35-38(29)30)26-20-7-3-2-6-18(20)8-10-23(26)37-25;26-18-8-9-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-10-22(25)36-24;6*1-4-7(5-2)6-3;/h3-9,12-19,23-26H,10-11,20-22H2,1-2H3,(H-,39,40,41,42,43);3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39);1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38);3-11,16-19H,2,12-15H2,1H3,(H-,33,34,35,36,37);3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38);3-13,16-18H,2,14-15,19H2,1H3,(H-,32,33,34,35,36);2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33);1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);6*4-6H2,1-3H3;/q;;;;;;;;;;;;;;+1/p-1
InChIKeyYVRNBADBRJPLMB-UHFFFAOYSA-M
XLogP50.93
TPSA974.81 Ų
H-Bond Donors7
H-Bond Acceptors71
Rotatable Bonds103
Heavy Atoms378
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005759.16
LogP ≤ 550.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1071

Analyze sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[(Z)-2-[(3-ethyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate
CID 54085429
3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 177398827
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120
3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium
CID 136614245
CID 170853610
CID 170853610
3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59090497
N,N-diethylethanamine;3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 44784661
3-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 91387009
3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 72584971
4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 15766194

Frequently Asked Questions

What is the IUPAC name of sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 162028368) is sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CC=S(=O)(O)OCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCCC(C)S(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21.CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCOS(=O)O.CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3ccccc3c2N1CCOS(=O)O.CCC(=Cc1sc2ccccc2[n+]1CC(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(=Cc1sc3ccc4ccccc4c3[n+]1CCCOS(=O)O)S2.O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(Br)cc3N2CCCS(=O)(=O)O)sc2ccc3ccccc3c21.O=S(O)OCCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.[Na+].
What is the InChIKey of sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is YVRNBADBRJPLMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H36N2O6S4.C32H30N2O6S4.C31H28N2O7S3.C29H27ClN2O8S2.C29H29ClN2O6S4.C29H26N2O6S2.C26H26N2O7S4.C25H23BrN2O7S3.6C6H15N.Na/c1-3-47(39,40)44-22-21-38-32-24-30(28-14-8-5-9-15-28)17-19-34(32)46-36(38)25-35-37(20-10-11-26(2)48(41,42)43)31-23-29(16-18-33(31)45-35)27-12-6-4-7-13-27;1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29;34-42(35)39-18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(36,37)38)31-25-11-5-4-10-23(25)13-15-28(31)41-30;1-2-20(16-28-31(12-14-38-41(33)34)25-19-23(30)9-11-27(25)40-28)17-29-32(13-15-42(35,36)37)24-18-22(8-10-26(24)39-29)21-6-4-3-5-7-21;1-2-20(17-27-31(13-5-15-41(33,34)35)24-19-22(30)10-12-25(24)39-27)18-28-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-26(29)40-28;1-2-20(17-28-31(19-29(32)33)23-10-6-7-11-26(23)38-28)16-27-30(14-15-39(34,35)36)24-18-22(12-13-25(24)37-27)21-8-4-3-5-9-21;1-34-19-9-11-22-21(16-19)27(13-5-15-39(31,32)33)24(36-22)17-25-28(12-4-14-35-38(29)30)26-20-7-3-2-6-18(20)8-10-23(26)37-25;26-18-8-9-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-10-22(25)36-24;6*1-4-7(5-2)6-3;/h3-9,12-19,23-26H,10-11,20-22H2,1-2H3,(H-,39,40,41,42,43);3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39);1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38);3-11,16-19H,2,12-15H2,1H3,(H-,33,34,35,36,37);3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38);3-13,16-18H,2,14-15,19H2,1H3,(H-,32,33,34,35,36);2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33);1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);6*4-6H2,1-3H3;/q;;;;;;;;;;;;;;+1/p-1.
What are the key properties of sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 5759.16 g/mol, XLogP of 50.93, 103 rotatable bonds, 7 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate;2-[2-[2-[[5-chloro-3-(2-sulfinooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate;3-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;hexakis(N,N-diethylethanamine);5-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]pentane-2-sulfonate;3-[5-methoxy-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 162028368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).