2-[4-(4-ethoxyphenyl)-2-(methylamino)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 31231
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c1(c(nc(s1)NC)c1ccc(cc1)OCC)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nc(sc1CC(=O)O)NC
• InChI: InChI=1S/C14H16N2O3S/c1-3-19-10-6-4-9(5-7-10)13-11(8-12(17)18)20-14(15-2)16-13/h4-7H,3,8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: ZBSPEKDOASBHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethoxyphenyl)-2-(methylamino)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-ethoxyphenyl)-2-(methylamino)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-(4-Ethoxy-phenyl)-2-methylamino-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD11053195
• PubChem SID: 160994538
• PubChem CID: 30532972

CALCULATED PROPERTIES

• Acid pKa: 4.4260354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6612004
• LogD (pH = 7.4): -0.093991056
• Log P: 2.6172798
• Molar Refractivity: 78.0012 cm^3
• Polarizability: 30.579939 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false