2-{2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}acetic acid

• ChemBase ID: 122786
• Molecular Formular: C12H8F3NO3S
• Molecular Mass: 303.2570296
• Monoisotopic Mass: 303.01769878
• SMILES: c1(ncc(s1)CC(=O)O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)Cc1cnc(s1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H8F3NO3S/c13-12(14,15)19-8-3-1-7(2-4-8)11-16-6-9(20-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
• InChIKey: KHIGNDLKHUZIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}acetic acid
• IUPAC Traditional name: {2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}acetic acid
• Synonyms: 2-(2-(4-(trifluoromethoxy)phenyl)thiazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162217139
• PubChem CID: 42481062

CALCULATED PROPERTIES

• Acid pKa: 4.1044974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4214482
• LogD (pH = 7.4): 0.7448824
• Log P: 3.729697
• Molar Refractivity: 70.53 cm^3
• Polarizability: 24.607185 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true