2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 94514
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: s1c(nc(c1C(=O)O)c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: Cc1sc(c(n1)c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H8F3NO2S/c1-6-16-9(10(19-6)11(17)18)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: BFZXIRRFPCMCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08458048
• PubChem SID: 162081168
• PubChem CID: 26985201

CALCULATED PROPERTIES

• Acid pKa: 3.2366855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2090579
• LogD (pH = 7.4): 0.016450837
• Log P: 3.45605
• Molar Refractivity: 63.4853 cm^3
• Polarizability: 24.350885 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true