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

• ChemBase ID: 113487
• Molecular Formular: C11H9NO3S2
• Molecular Mass: 267.32406
• Monoisotopic Mass: 267.00238515
• SMILES: N1(C(=S)SCC1=O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CSC(=S)N1Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H9NO3S2/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: XOKTXQZCVARUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04426034
• PubChem SID: 162098399
• PubChem CID: 3235649

CALCULATED PROPERTIES

• Acid pKa: 4.065147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7707929
• LogD (pH = 7.4): -0.9026826
• Log P: 2.2178373
• Molar Refractivity: 70.296 cm^3
• Polarizability: 27.045727 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.482

Product Information

• Purity: 95+%