N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 545904
• Molecular Formular: C20H14FN5OS
• Molecular Mass: 391.4214632
• Monoisotopic Mass: 391.09030931
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H14FN5OS/c21-13-7-5-12(6-8-13)16-10-26-17(11-28-20(26)25-16)19(27)22-9-18-23-14-3-1-2-4-15(14)24-18/h1-8,10-11H,9H2,(H,22,27)(H,23,24)
• InChIKey: BGDGZKFTOHMENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.474921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.91979
• LogD (pH = 7.4): 3.0453339
• Log P: 3.0472436
• Molar Refractivity: 115.1957 cm^3
• Polarizability: 41.16049 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: 4
• H Donor: 2
• Log P: 4.16
• LOG S: -6.38
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4