4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C24H20N2O4S2 — CID 177372469

About 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 177372469) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 177372469
• Molecular Formula: C24H20N2O4S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.09
• IUPAC Name: 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N/c1ccccc1
• InChI: InChI=1S/C24H20N2O4S2/c1-31-14-13-26-22(27)21(32-24(26)25-18-5-3-2-4-6-18)15-19-11-12-20(30-19)16-7-9-17(10-8-16)23(28)29/h2-12,15H,13-14H2,1H3,(H,28,29)/b21-15-,25-24+
• InChIKey: IDPMHGUIEQRHNK-AULJNTNUSA-N
• XLogP: 5.61
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 177372469) is 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N/c1ccccc1.

What is the InChIKey of 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is IDPMHGUIEQRHNK-AULJNTNUSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-31-14-13-26-22(27)21(32-24(26)25-18-5-3-2-4-6-18)15-19-11-12-20(30-19)16-7-9-17(10-8-16)23(28)29/h2-12,15H,13-14H2,1H3,(H,28,29)/b21-15-,25-24+.

What are the key properties of 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 177372469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).