N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 483295
• Molecular Formular: C21H17N5OS
• Molecular Mass: 387.45758
• Monoisotopic Mass: 387.11538119
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H17N5OS/c27-20(22-11-10-19-23-15-8-4-5-9-16(15)24-19)18-13-28-21-25-17(12-26(18)21)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,22,27)(H,23,24)
• InChIKey: ADFDUQUERNKHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.913219
• LogD (pH = 7.4): 3.137688
• Log P: 3.1415544
• Molar Refractivity: 119.6787 cm^3
• Polarizability: 43.36794 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -6.6
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5