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

• ChemBase ID: 276557
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: N1(C(=O)CSC1)CC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(CN1CSCC1=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H12N2O4S/c15-10(5-14-7-19-6-11(14)16)13-9-3-1-8(2-4-9)12(17)18/h1-4H,5-7H2,(H,13,15)(H,17,18)
• InChIKey: UIOHOWUJYOLIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12656531
• PubChem SID: 164332467
• PubChem CID: 43353140

CALCULATED PROPERTIES

• Acid pKa: 4.1580286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2841464
• LogD (pH = 7.4): -2.987232
• Log P: 0.07433873
• Molar Refractivity: 71.5325 cm^3
• Polarizability: 26.707926 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%