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

• ChemBase ID: 14315
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(Nc2ccc(cc2)OC)nc(cs1)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C12H12N2O3S/c1-17-10-4-2-8(3-5-10)13-12-14-9(7-18-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: VCDNRCBZNCHSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: [2-(4-Methoxy-phenylamino)-thiazol-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD02733322
• PubChem SID: 160977622
• PubChem CID: 3140539

CALCULATED PROPERTIES

• Acid pKa: 4.1985736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1539537
• LogD (pH = 7.4): -0.5080025
• Log P: 2.2796295
• Molar Refractivity: 66.6247 cm^3
• Polarizability: 25.611212 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false