3-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoic acid

• ChemBase ID: 16630
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: c1(NC2=NC(=O)CS2)cc(ccc1)C(=O)O
• Canonical SMILES: O=C1CSC(=N1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: HTKXUEDHHKANNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(4-oxo-5H-1,3-thiazol-2-yl)amino]benzoic acid
• Synonyms: 3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03043773
• PubChem SID: 160979937
• PubChem CID: 844490

CALCULATED PROPERTIES

• Acid pKa: 3.9086206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1619306
• LogD (pH = 7.4): -4.183547
• Log P: 1.1816213
• Molar Refractivity: 61.108 cm^3
• Polarizability: 22.545853 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false