ethyl 4-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate

• ChemBase ID: 96780
• Molecular Formular: C13H11F3N2O2S
• Molecular Mass: 316.2988496
• Monoisotopic Mass: 316.04933326
• SMILES: s1c(c(C)nc1c1ccc(cn1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2S/c1-3-20-12(19)10-7(2)18-11(21-10)9-5-4-8(6-17-9)13(14,15)16/h4-6H,3H2,1-2H3
• InChIKey: AWWOISQGZUJOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-[5-(trifluoromethyl)pyrid-2-yl]thiazole-5-carboxylate 97%

Database IDs

• CAS Number: 175277-54-0
• MDL Number: MFCD00239333
• PubChem SID: 162083428
• PubChem CID: 2737213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.326929
• LogD (pH = 7.4): 3.3269298
• Log P: 3.3269298
• Molar Refractivity: 80.9623 cm^3
• Polarizability: 26.79428 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: Irritant/Stench