ethyl 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase ID: 807496
• Molecular Formular: C13H10F3NO3S
• Molecular Mass: 317.2836096
• Monoisotopic Mass: 317.03334885
• SMILES: s1c(ncc1C(=O)OCC)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO3S/c1-2-19-12(18)10-7-17-11(21-10)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3
• InChIKey: LTUQUEIYFLCYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate
• Synonyms: 2-(4-TRIFLUOROMETHOXY-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5806403
• LogD (pH = 7.4): 4.5806446
• Log P: 4.5806446
• Molar Refractivity: 75.9963 cm^3
• Polarizability: 26.631868 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%