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

C48H45N3O6S3 — CID 58321437

About 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

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 (PubChem CID 58321437) has the molecular formula C48H45N3O6S3 and a molecular weight of 856.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58321437
• Molecular Formula: C48H45N3O6S3
• Molecular Weight: 856.10 g/mol
• Exact Mass: 855.25
• IUPAC Name: 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
• SMILES: O=C(O)CCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C48H45N3O6S3/c52-42(53)19-10-2-1-3-11-26-49-46(57)44(60-48(49)58)47-50(30-43(54)55)45(56)41(59-47)29-32-22-25-40-38(28-32)36-17-12-18-39(36)51(40)35-23-20-31(21-24-35)27-37(33-13-6-4-7-14-33)34-15-8-5-9-16-34/h4-9,13-16,20-25,27-29,36,39H,1-3,10-12,17-19,26,30H2,(H,52,53)(H,54,55)/b41-29-,47-44+
• InChIKey: CKZGWBOXHXBKRS-WYHWCXJDSA-N
• XLogP: 8.59
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.10
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CCCCCCCN1C(=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 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?

The InChIKey is CKZGWBOXHXBKRS-WYHWCXJDSA-N. The full InChI is InChI=1S/C48H45N3O6S3/c52-42(53)19-10-2-1-3-11-26-49-46(57)44(60-48(49)58)47-50(30-43(54)55)45(56)41(59-47)29-32-22-25-40-38(28-32)36-17-12-18-39(36)51(40)35-23-20-31(21-24-35)27-37(33-13-6-4-7-14-33)34-15-8-5-9-16-34/h4-9,13-16,20-25,27-29,36,39H,1-3,10-12,17-19,26,30H2,(H,52,53)(H,54,55)/b41-29-,47-44+.

What are the key properties of 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?

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 has a molecular weight of 856.10 g/mol, XLogP of 8.59, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58321437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).