2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C40H36N2O3S2 — CID 76652447

About 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 76652447) has the molecular formula C40H36N2O3S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 76652447
• Molecular Formula: C40H36N2O3S2
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.22
• IUPAC Name: 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1ccc(C(=Cc2ccc(N3c4ccc(C=C5SC(=S)N(CC(=O)O)C5=O)cc4C4CCCCC43)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C40H36N2O3S2/c1-25-7-14-29(15-8-25)33(30-16-9-26(2)10-17-30)21-27-11-18-31(19-12-27)42-35-6-4-3-5-32(35)34-22-28(13-20-36(34)42)23-37-39(45)41(24-38(43)44)40(46)47-37/h7-23,32,35H,3-6,24H2,1-2H3,(H,43,44)
• InChIKey: KQSDVFQZJQAGFP-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• 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 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 76652447) is 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(C(=Cc2ccc(N3c4ccc(C=C5SC(=S)N(CC(=O)O)C5=O)cc4C4CCCCC43)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is KQSDVFQZJQAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O3S2/c1-25-7-14-29(15-8-25)33(30-16-9-26(2)10-17-30)21-27-11-18-31(19-12-27)42-35-6-4-3-5-32(35)34-22-28(13-20-36(34)42)23-37-39(45)41(24-38(43)44)40(46)47-37/h7-23,32,35H,3-6,24H2,1-2H3,(H,43,44).

What are the key properties of 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 656.87 g/mol, XLogP of 9.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[9-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 76652447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).