methyl 4-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanoate

• ChemBase ID: 737467
• Molecular Formular: C18H16F3N3O3S
• Molecular Mass: 411.3981496
• Monoisotopic Mass: 411.08644705
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O3S/c1-27-15(25)6-3-7-22-16(26)14-10-28-17-23-13(9-24(14)17)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8-10H,3,6-7H2,1H3,(H,22,26)
• InChIKey: APUAZXIFIKWWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanoate
• IUPAC Traditional name: methyl 4-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanoate
• Synonyms: methyl 4-[({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8464172
• LogD (pH = 7.4): 2.8480232
• Log P: 2.8480437
• Molar Refractivity: 108.411 cm^3
• Polarizability: 36.911972 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -6.97
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6