4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}benzoic acid

• ChemBase ID: 311274
• Molecular Formular: C11H7NO3S2
• Molecular Mass: 265.30818
• Monoisotopic Mass: 264.98673509
• SMILES: N1C(=S)S/C(=C\c2ccc(C(=O)O)cc2)/C1=O
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=C/1\SC(=S)NC1=O
• InChI: InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-
• InChIKey: CEGWYNRNQDQLNJ-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
• Synonyms: 4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

Database IDs

• CAS Number: 103987-82-2
• MDL Number: MFCD01909747

CALCULATED PROPERTIES

• Polar Surface Area: 66.4 Å^2
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9491452
• LogD (pH = 7.4): -0.97848994
• Log P: 2.3974116
• Molar Refractivity: 71.4681 cm^3
• Polarizability: 26.881996 Å^3