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

• ChemBase ID: 30093
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: N1=C(SC(C1=O)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1N=C(SC1C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-6-9(14)13-11(17-6)12-8-4-2-7(3-5-8)10(15)16/h2-6H,1H3,(H,15,16)(H,12,13,14)
• InChIKey: PXOZYAXQSBPCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01189537
• PubChem SID: 160993400
• PubChem CID: 6483764

CALCULATED PROPERTIES

• Acid pKa: 4.202079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3055863
• LogD (pH = 7.4): -3.7239254
• Log P: 1.7503856
• Molar Refractivity: 65.6019 cm^3
• Polarizability: 24.37371 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