2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C113H94Br6N12O13S6 — CID 162159215

About 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 162159215) has the molecular formula C113H94Br6N12O13S6 and a molecular weight of 2499.89 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 162159215
• Molecular Formula: C113H94Br6N12O13S6
• Molecular Weight: 2499.89 g/mol
• Exact Mass: 2492.05
• IUPAC Name: 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c2c(c1)C1CCCC1N2c1ccc(Br)cc1.CCN1C(=O)/C(=c2\s/c(=C/c3cc(Br)c4c(c3)C3CCCC3N4c3ccc(Br)cc3)c(=O)n2CC(=O)O)SC1=S.CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(OC)cc3)c(=O)n2CC(=O)O)SC1=S.O=COC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c2c(c1)C1CCCC1N2c1ccc(Br)cc1
• InChI: InChI=1S/C29H27N3O5S3.C28H23Br2N3O4S3.C28H21Br2N3O3.C28H23Br2N3O/c1-3-30-27(36)25(40-29(30)38)28-31(15-24(33)34)26(35)23(39-28)14-16-7-12-22-20(13-16)19-5-4-6-21(19)32(22)17-8-10-18(37-2)11-9-17;1-2-31-26(37)24(40-28(31)38)27-32(13-22(34)35)25(36)21(39-27)12-14-10-18-17-4-3-5-20(17)33(23(18)19(30)11-14)16-8-6-15(29)7-9-16;29-18-9-11-19(12-10-18)32-25-8-4-7-21(25)22-13-17(15-24(30)26(22)32)14-23-27(36-16-34)31-33(28(23)35)20-5-2-1-3-6-20;1-17-23(28(34)33(31-17)21-6-3-2-4-7-21)14-18-15-24-22-8-5-9-26(22)32(27(24)25(30)16-18)20-12-10-19(29)11-13-20/h7-14,19,21H,3-6,15H2,1-2H3,(H,33,34);6-12,17,20H,2-5,13H2,1H3,(H,34,35);1-3,5-6,9-16,21,25H,4,7-8H2;2-4,6-7,10-16,22,26H,5,8-9H2,1H3/b23-14+,28-25+;21-12+,27-24+;2*23-14-
• InChIKey: ZMGAVNVIDZBENA-YXYQFTFQSA-N
• XLogP: 23.45
• TPSA: 273.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2499.89
LogP ≤ 5	23.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 162159215) is 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c2c(c1)C1CCCC1N2c1ccc(Br)cc1.CCN1C(=O)/C(=c2\s/c(=C/c3cc(Br)c4c(c3)C3CCCC3N4c3ccc(Br)cc3)c(=O)n2CC(=O)O)SC1=S.CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(OC)cc3)c(=O)n2CC(=O)O)SC1=S.O=COC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c2c(c1)C1CCCC1N2c1ccc(Br)cc1.

What is the InChIKey of 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is ZMGAVNVIDZBENA-YXYQFTFQSA-N. The full InChI is InChI=1S/C29H27N3O5S3.C28H23Br2N3O4S3.C28H21Br2N3O3.C28H23Br2N3O/c1-3-30-27(36)25(40-29(30)38)28-31(15-24(33)34)26(35)23(39-28)14-16-7-12-22-20(13-16)19-5-4-6-21(19)32(22)17-8-10-18(37-2)11-9-17;1-2-31-26(37)24(40-28(31)38)27-32(13-22(34)35)25(36)21(39-27)12-14-10-18-17-4-3-5-20(17)33(23(18)19(30)11-14)16-8-6-15(29)7-9-16;29-18-9-11-19(12-10-18)32-25-8-4-7-21(25)22-13-17(15-24(30)26(22)32)14-23-27(36-16-34)31-33(28(23)35)20-5-2-1-3-6-20;1-17-23(28(34)33(31-17)21-6-3-2-4-7-21)14-18-15-24-22-8-5-9-26(22)32(27(24)25(30)16-18)20-12-10-19(29)11-13-20/h7-14,19,21H,3-6,15H2,1-2H3,(H,33,34);6-12,17,20H,2-5,13H2,1H3,(H,34,35);1-3,5-6,9-16,21,25H,4,7-8H2;2-4,6-7,10-16,22,26H,5,8-9H2,1H3/b23-14+,28-25+;21-12+,27-24+;2*23-14-.

What are the key properties of 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 2499.89 g/mol, XLogP of 23.45, 18 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-5-[[5-bromo-4-(4-bromophenyl)-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;(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one;[(4Z)-4-[[5-bromo-4-(4-bromophenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazol-3-yl] formate;2-[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 162159215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).