2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase ID: 624888
• Molecular Formular: C15H12ClN5OS
• Molecular Mass: 345.80668
• Monoisotopic Mass: 345.04510871
• SMILES: c12nc(cn1ccs2)CNC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: O=C(Cc1nc2c([nH]1)ccc(c2)Cl)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H12ClN5OS/c16-9-1-2-11-12(5-9)20-13(19-11)6-14(22)17-7-10-8-21-3-4-23-15(21)18-10/h1-5,8H,6-7H2,(H,17,22)(H,19,20)
• InChIKey: JIFPMOSKWLGJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8028823
• LogD (pH = 7.4): 1.9195433
• Log P: 1.9215252
• Molar Refractivity: 98.8218 cm^3
• Polarizability: 34.50841 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -5.19
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4