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

• ChemBase ID: 492147
• Molecular Formular: C18H13F3N4OS2
• Molecular Mass: 422.4472296
• Monoisotopic Mass: 422.04828772
• SMILES: n12c(C(=O)NC(c3nccs3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NC(c1nccs1)C
• InChI: InChI=1S/C18H13F3N4OS2/c1-10(16-22-5-6-27-16)23-15(26)14-9-28-17-24-13(8-25(14)17)11-3-2-4-12(7-11)18(19,20)21/h2-10H,1H3,(H,23,26)
• InChIKey: JLMJZQBZCFGTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7219093
• LogD (pH = 7.4): 3.7236664
• Log P: 3.723689
• Molar Refractivity: 111.7448 cm^3
• Polarizability: 37.964756 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -7.07
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4