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

• ChemBase ID: 31229
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: c1(c(nc(s1)NC)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: CNc1sc(c(n1)c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C12H11FN2O2S/c1-14-12-15-11(9(18-12)6-10(16)17)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: JNVHLBNEIVVMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11053224
• PubChem SID: 160994536
• PubChem CID: 29888402

CALCULATED PROPERTIES

• Acid pKa: 4.566074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.737939
• LogD (pH = 7.4): -0.033406753
• Log P: 2.5997884
• Molar Refractivity: 67.0058 cm^3
• Polarizability: 25.92118 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