(Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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

C100H92N7O13S5+ — CID 159989607

About (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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

(Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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 (PubChem CID 159989607) has the molecular formula C100H92N7O13S5+ and a molecular weight of 1760.21 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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
• PubChem CID: 159989607
• Molecular Formula: C100H92N7O13S5+
• Molecular Weight: 1760.21 g/mol
• Exact Mass: 1758.54
• IUPAC Name: (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)s2)c(=O)oc31.CCN(CC)c1ccc(C2=C(O)C(=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C2=O)c(O)c1.CCN1C(=O)/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C42H35N3O4S3.C31H28N2O4S2.C27H28N2O5/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29;1-30(2)9-11-33-12-10-31(3,4)25-26(33)21(30)15-17-14-20(29(36)37-27(17)25)22-7-8-24(39-22)23-6-5-19(38-23)13-18(16-32)28(34)35;1-6-29(7-2)16-9-10-17(21(30)13-16)23-24(31)18(25(23)32)14-22-27(3,4)19-12-15(26(33)34)8-11-20(19)28(22)5/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47);5-8,13-15H,9-12H2,1-4H3,(H,34,35);8-14H,6-7H2,1-5H3,(H2,31,32,33,34)/p+1/b36-24+,41-38-;18-13-
• InChIKey: OGTYQMGVILMRKO-LTXITRJSSA-O
• XLogP: 19.02
• TPSA: 278.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.21
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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?

The IUPAC name of (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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 159989607) is (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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.

What is the SMILES notation for (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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?

The canonical SMILES for (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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 is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)s2)c(=O)oc31.CCN(CC)c1ccc(C2=C(O)C(=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)C2=O)c(O)c1.CCN1C(=O)/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S.

What is the InChIKey of (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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?

The InChIKey is OGTYQMGVILMRKO-LTXITRJSSA-O. The full InChI is InChI=1S/C42H35N3O4S3.C31H28N2O4S2.C27H28N2O5/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29;1-30(2)9-11-33-12-10-31(3,4)25-26(33)21(30)15-17-14-20(29(36)37-27(17)25)22-7-8-24(39-22)23-6-5-19(38-23)13-18(16-32)28(34)35;1-6-29(7-2)16-9-10-17(21(30)13-16)23-24(31)18(25(23)32)14-22-27(3,4)19-12-15(26(33)34)8-11-20(19)28(22)5/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47);5-8,13-15H,9-12H2,1-4H3,(H,34,35);8-14H,6-7H2,1-5H3,(H2,31,32,33,34)/p+1/b36-24+,41-38-;18-13-;.

What are the key properties of (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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?

(Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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 has a molecular weight of 1760.21 g/mol, XLogP of 19.02, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid;2-[(2Z,5E)-5-[[4-[4-(2,2-diphenylethenyl)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 is sourced from PubChem (CID 159989607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).