ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 22531
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: c1(nc(sc1C(=O)OCC)N1CCCC1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C11H13F3N2O2S/c1-2-18-9(17)7-8(11(12,13)14)15-10(19-7)16-5-3-4-6-16/h2-6H2,1H3
• InChIKey: UFCVXWWKIIUOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; Ethyl 2-(pyrrolidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD09750913
• PubChem SID: 160985838
• PubChem CID: 26598048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.586553
• LogD (pH = 7.4): 3.586553
• Log P: 3.586553
• Molar Refractivity: 64.869 cm^3
• Polarizability: 23.604712 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false