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

• ChemBase ID: 94510
• Molecular Formular: C13H11F3N2O2S
• Molecular Mass: 316.2988496
• Monoisotopic Mass: 316.04933326
• SMILES: s1c(c(c2ccc(cc2)C(F)(F)F)nc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C13H11F3N2O2S/c1-2-20-11(19)10-9(18-12(17)21-10)7-3-5-8(6-4-7)13(14,15)16/h3-6H,2H2,1H3,(H2,17,18)
• InChIKey: BJSLGHDKMLOINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD07783811
• PubChem SID: 162081164
• PubChem CID: 26985191

CALCULATED PROPERTIES

• Acid pKa: 15.131408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8909137
• LogD (pH = 7.4): 3.8910098
• Log P: 3.8910112
• Molar Refractivity: 72.736 cm^3
• Polarizability: 27.629728 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true