3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C40H36N2O3S2 — CID 147516036

About 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 147516036) has the molecular formula C40H36N2O3S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 147516036
• Molecular Formula: C40H36N2O3S2
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.22
• IUPAC Name: 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C40H36N2O3S2/c1-25-6-13-29(14-7-25)33(30-15-8-26(2)9-16-30)22-28-12-19-36-34(23-28)32-4-3-5-35(32)42(36)31-17-10-27(11-18-31)24-37-39(45)41(40(46)47-37)21-20-38(43)44/h6-19,22-24,32,35H,3-5,20-21H2,1-2H3,(H,43,44)/b37-24-
• InChIKey: FKFZBOLKIOSPQQ-PNEAAFPUSA-N
• XLogP: 9.36
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 147516036) is 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is FKFZBOLKIOSPQQ-PNEAAFPUSA-N. The full InChI is InChI=1S/C40H36N2O3S2/c1-25-6-13-29(14-7-25)33(30-15-8-26(2)9-16-30)22-28-12-19-36-34(23-28)32-4-3-5-35(32)42(36)31-17-10-27(11-18-31)24-37-39(45)41(40(46)47-37)21-20-38(43)44/h6-19,22-24,32,35H,3-5,20-21H2,1-2H3,(H,43,44)/b37-24-.

What are the key properties of 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 656.87 g/mol, XLogP of 9.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 147516036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).