2-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

• ChemBase ID: 228796
• Molecular Formular: C12H9NO3S2
• Molecular Mass: 279.33476
• Monoisotopic Mass: 279.00238515
• SMILES: N1(C(=S)S/C(=C\c2ccccc2)/C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C12H9NO3S2/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/b9-6-
• InChIKey: CMANXDDFFAZWJR-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• Synonyms: (5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid; [(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Database IDs

• CAS Number: 82159-06-6
• MDL Number: MFCD00586668
• PubChem SID: 164284706
• PubChem CID: 1201131

CALCULATED PROPERTIES

• Acid pKa: 3.7113633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65365946
• LogD (pH = 7.4): -0.85937166
• Log P: 2.441488
• Molar Refractivity: 75.1932 cm^3
• Polarizability: 28.749975 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%