4-methyl-2-(2,3,4-trifluorophenoxy)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 123888
• Molecular Formular: C11H6F3NO3S
• Molecular Mass: 289.2304496
• Monoisotopic Mass: 289.00204872
• SMILES: c1(sc(nc1C)Oc1c(c(c(cc1)F)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc(c(c1F)F)F
• InChI: InChI=1S/C11H6F3NO3S/c1-4-9(10(16)17)19-11(15-4)18-6-3-2-5(12)7(13)8(6)14/h2-3H,1H3,(H,16,17)
• InChIKey: WKUUOEMSZQLMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2,3,4-trifluorophenoxy)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(2,3,4-trifluorophenoxy)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2,3,4-trifluorophenoxy)thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218241
• PubChem CID: 49651908

CALCULATED PROPERTIES

• Acid pKa: 3.0627408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7609929
• LogD (pH = 7.4): -0.30058092
• Log P: 3.166074
• Molar Refractivity: 59.2615 cm^3
• Polarizability: 22.11651 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true