2-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 30170
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2S/c1-8-2-4-9(5-3-8)13-12-14-10(7-17-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: QZDDQBDGCWWPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: (2-p-Tolylamino-thiazol-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD04035307
• PubChem SID: 160993477
• PubChem CID: 1133206

CALCULATED PROPERTIES

• Acid pKa: 4.364691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.027803
• LogD (pH = 7.4): 0.30358902
• Log P: 3.0191293
• Molar Refractivity: 65.2027 cm^3
• Polarizability: 24.820776 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false