[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide

C167H153Br2N14O17S12+ — CID 159960528

IUPAC[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide
SMILESBr.Br.CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3cccc(SC)c3)c(=O)n2COC=O)SC1=S.CCN1c2ccccc2C(C)(C)C1C=c1s/c(=C/c2ccc3c(c2)C2CCCC2N3c2ccccc2)c(=O)n1COC=O.CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.C[n+]1c(C=c2s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2COC=O)sc2ccccc21.O=C(O)CN1C(=O)/C(=C2\C=C/C(=C\c3ccc4c(c3)C3CCCC3N4c3ccccc3)C2)SC1=S
InChIInChI=1S/C46H38N3O3S2.C36H37N3O3S.C29H27N3O4S4.C28H25N3O4S3.C28H24N2O3S2.2BrH/c1-47-41-16-8-9-18-42(41)53-44(47)28-45-48(29-52-30-50)46(51)43(54-45)27-32-21-24-40-38(26-32)36-15-10-17-39(36)49(40)35-22-19-31(20-23-35)25-37(33-11-4-2-5-12-33)34-13-6-3-7-14-34;1-4-37-31-15-9-8-14-28(31)36(2,3)33(37)21-34-38(22-42-23-40)35(41)32(43-34)20-24-17-18-30-27(19-24)26-13-10-16-29(26)39(30)25-11-6-5-7-12-25;1-3-30-27(35)25(40-29(30)37)28-31(15-36-16-33)26(34)24(39-28)13-17-10-11-23-21(12-17)20-8-5-9-22(20)32(23)18-6-4-7-19(14-18)38-2;1-2-29-25(34)22(37-27(29)24-26(35)30(15-23(32)33)28(36)38-24)14-16-11-12-21-19(13-16)18-9-6-10-20(18)31(21)17-7-4-3-5-8-17;31-25(32)16-29-27(33)26(35-28(29)34)19-11-9-17(14-19)13-18-10-12-24-22(15-18)21-7-4-8-23(21)30(24)20-5-2-1-3-6-20;;/h2-9,11-14,16,18-28,30,36,39H,10,15,17,29H2,1H3;5-9,11-12,14-15,17-21,23,26,29,33H,4,10,13,16,22H2,1-3H3;4,6-7,10-14,16,20,22H,3,5,8-9,15H2,1-2H3;3-5,7-8,11-14,18,20H,2,6,9-10,15H2,1H3,(H,32,33);1-3,5-6,9-13,15,21,23H,4,7-8,14,16H2,(H,31,32);2*1H/q+1;;;;;;/b43-27+;32-20+,34-21?;24-13+,28-25+;22-14+,27-24+;17-13+,26-19-;;
InChIKeyBTTZFPWQBILESA-IQILEIKLSA-N
MW3172.75 g/mol
LogP28.88
Rot. Bonds32

About [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide

[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide (PubChem CID 159960528) has the molecular formula C167H153Br2N14O17S12+ and a molecular weight of 3172.75 g/mol. Its IUPAC name is [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide.

Molecular Properties

Compound Name[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide
PubChem CID159960528
Molecular FormulaC167H153Br2N14O17S12+
Molecular Weight3172.75 g/mol
Exact Mass3167.65
IUPAC Name[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide
SMILESBr.Br.CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3cccc(SC)c3)c(=O)n2COC=O)SC1=S.CCN1c2ccccc2C(C)(C)C1C=c1s/c(=C/c2ccc3c(c2)C2CCCC2N3c2ccccc2)c(=O)n1COC=O.CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.C[n+]1c(C=c2s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2COC=O)sc2ccccc21.O=C(O)CN1C(=O)/C(=C2\C=C/C(=C\c3ccc4c(c3)C3CCCC3N4c3ccccc3)C2)SC1=S
InChIInChI=1S/C46H38N3O3S2.C36H37N3O3S.C29H27N3O4S4.C28H25N3O4S3.C28H24N2O3S2.2BrH/c1-47-41-16-8-9-18-42(41)53-44(47)28-45-48(29-52-30-50)46(51)43(54-45)27-32-21-24-40-38(26-32)36-15-10-17-39(36)49(40)35-22-19-31(20-23-35)25-37(33-11-4-2-5-12-33)34-13-6-3-7-14-34;1-4-37-31-15-9-8-14-28(31)36(2,3)33(37)21-34-38(22-42-23-40)35(41)32(43-34)20-24-17-18-30-27(19-24)26-13-10-16-29(26)39(30)25-11-6-5-7-12-25;1-3-30-27(35)25(40-29(30)37)28-31(15-36-16-33)26(34)24(39-28)13-17-10-11-23-21(12-17)20-8-5-9-22(20)32(23)18-6-4-7-19(14-18)38-2;1-2-29-25(34)22(37-27(29)24-26(35)30(15-23(32)33)28(36)38-24)14-16-11-12-21-19(13-16)18-9-6-10-20(18)31(21)17-7-4-3-5-8-17;31-25(32)16-29-27(33)26(35-28(29)34)19-11-9-17(14-19)13-18-10-12-24-22(15-18)21-7-4-8-23(21)30(24)20-5-2-1-3-6-20;;/h2-9,11-14,16,18-28,30,36,39H,10,15,17,29H2,1H3;5-9,11-12,14-15,17-21,23,26,29,33H,4,10,13,16,22H2,1-3H3;4,6-7,10-14,16,20,22H,3,5,8-9,15H2,1-2H3;3-5,7-8,11-14,18,20H,2,6,9-10,15H2,1H3,(H,32,33);1-3,5-6,9-13,15,21,23H,4,7-8,14,16H2,(H,31,32);2*1H/q+1;;;;;;/b43-27+;32-20+,34-21?;24-13+,28-25+;22-14+,27-24+;17-13+,26-19-;;
InChIKeyBTTZFPWQBILESA-IQILEIKLSA-N
XLogP28.88
TPSA325.75 Ų
H-Bond Donors2
H-Bond Acceptors37
Rotatable Bonds32
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003172.75
LogP ≤ 528.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide with MolForge

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Related Compounds

2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 123795062
(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135980204
2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 177410860
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 76790834
2-[(2E,5E)-5-[[(3aS,8bS)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 97161116
2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 123390446
8-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]octanoic acid
CID 58321437
ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 118667597
CID 58321470
CID 58321470
2-[(2Z,5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 118136251
6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 58321565
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 76790781

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide?
The IUPAC name of [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide (CID 159960528) is [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide.
What is the SMILES notation for [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide?
The canonical SMILES for [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide is Br.Br.CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3cccc(SC)c3)c(=O)n2COC=O)SC1=S.CCN1c2ccccc2C(C)(C)C1C=c1s/c(=C/c2ccc3c(c2)C2CCCC2N3c2ccccc2)c(=O)n1COC=O.CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccccc2)s/c1=C1/SC(=S)N(CC(=O)O)C1=O.C[n+]1c(C=c2s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2COC=O)sc2ccccc21.O=C(O)CN1C(=O)/C(=C2\C=C/C(=C\c3ccc4c(c3)C3CCCC3N4c3ccccc3)C2)SC1=S.
What is the InChIKey of [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide?
The InChIKey is BTTZFPWQBILESA-IQILEIKLSA-N. The full InChI is InChI=1S/C46H38N3O3S2.C36H37N3O3S.C29H27N3O4S4.C28H25N3O4S3.C28H24N2O3S2.2BrH/c1-47-41-16-8-9-18-42(41)53-44(47)28-45-48(29-52-30-50)46(51)43(54-45)27-32-21-24-40-38(26-32)36-15-10-17-39(36)49(40)35-22-19-31(20-23-35)25-37(33-11-4-2-5-12-33)34-13-6-3-7-14-34;1-4-37-31-15-9-8-14-28(31)36(2,3)33(37)21-34-38(22-42-23-40)35(41)32(43-34)20-24-17-18-30-27(19-24)26-13-10-16-29(26)39(30)25-11-6-5-7-12-25;1-3-30-27(35)25(40-29(30)37)28-31(15-36-16-33)26(34)24(39-28)13-17-10-11-23-21(12-17)20-8-5-9-22(20)32(23)18-6-4-7-19(14-18)38-2;1-2-29-25(34)22(37-27(29)24-26(35)30(15-23(32)33)28(36)38-24)14-16-11-12-21-19(13-16)18-9-6-10-20(18)31(21)17-7-4-3-5-8-17;31-25(32)16-29-27(33)26(35-28(29)34)19-11-9-17(14-19)13-18-10-12-24-22(15-18)21-7-4-8-23(21)30(24)20-5-2-1-3-6-20;;/h2-9,11-14,16,18-28,30,36,39H,10,15,17,29H2,1H3;5-9,11-12,14-15,17-21,23,26,29,33H,4,10,13,16,22H2,1-3H3;4,6-7,10-14,16,20,22H,3,5,8-9,15H2,1-2H3;3-5,7-8,11-14,18,20H,2,6,9-10,15H2,1H3,(H,32,33);1-3,5-6,9-13,15,21,23H,4,7-8,14,16H2,(H,31,32);2*1H/q+1;;;;;;/b43-27+;32-20+,34-21?;24-13+,28-25+;22-14+,27-24+;17-13+,26-19-;;.
What are the key properties of [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide?
[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide has a molecular weight of 3172.75 g/mol, XLogP of 28.88, 32 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;[(5E)-2-[(1-ethyl-3,3-dimethyl-2H-indol-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-5-[(5E)-3-ethyl-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate;2-[(5E)-4-oxo-5-[(4Z)-4-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]cyclopent-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;dihydrobromide is sourced from PubChem (CID 159960528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).