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

• ChemBase ID: 94512
• Molecular Formular: C13H11F3N2O3S
• Molecular Mass: 332.2982496
• Monoisotopic Mass: 332.04424788
• SMILES: s1c(nc(c1C(=O)OCC)c1ccc(cc1)OC(F)(F)F)N
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)OC(F)(F)F)N
• InChI: InChI=1S/C13H11F3N2O3S/c1-2-20-11(19)10-9(18-12(17)22-10)7-3-5-8(6-4-7)21-13(14,15)16/h3-6H,2H2,1H3,(H2,17,18)
• InChIKey: YGIHBDGJKTVYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458046
• PubChem SID: 162081166
• PubChem CID: 26985196

CALCULATED PROPERTIES

• Acid pKa: 15.133415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.444176
• LogD (pH = 7.4): 4.444273
• Log P: 4.4442744
• Molar Refractivity: 69.8326 cm^3
• Polarizability: 28.40089 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true