4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid

• ChemBase ID: 113147
• Molecular Formular: C10H7NO3S2
• Molecular Mass: 253.29748
• Monoisotopic Mass: 252.98673509
• SMILES: N1(C(=S)SCC1=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CSC(=S)N1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: GYORTKHHBDTZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
• Synonyms: 4-(4-Oxo-2-thioxo-thiazolidin-3-yl)-benzoic acid

Database IDs

• CAS Number: 6322-60-7
• MDL Number: MFCD00086931
• PubChem SID: 162097774
• PubChem CID: 233538

CALCULATED PROPERTIES

• Acid pKa: 4.0643296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7034965
• LogD (pH = 7.4): -0.9696953
• Log P: 2.1513228
• Molar Refractivity: 65.461 cm^3
• Polarizability: 25.208609 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Partition Coefficient: 1.348
• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%; 95+%