N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 853258
• Molecular Formular: C18H13F3N4OS2
• Molecular Mass: 422.4472296
• Monoisotopic Mass: 422.04828772
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCCc1cscn1
• InChI: InChI=1S/C18H13F3N4OS2/c19-18(20,21)12-3-1-2-11(6-12)14-7-25-15(9-28-17(25)24-14)16(26)22-5-4-13-8-27-10-23-13/h1-3,6-10H,4-5H2,(H,22,26)
• InChIKey: XHCHYDNAUUPFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3983262
• LogD (pH = 7.4): 3.4002187
• Log P: 3.4002428
• Molar Refractivity: 112.1011 cm^3
• Polarizability: 37.963245 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -7.22
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5