6-chloro-2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1H-1,3-benzodiazole

• ChemBase ID: 453709
• Molecular Formular: C12H6Cl2N4S
• Molecular Mass: 309.17384
• Monoisotopic Mass: 307.96902257
• SMILES: c1(c(nc2n1ccs2)Cl)c1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C12H6Cl2N4S/c13-6-1-2-7-8(5-6)16-11(15-7)9-10(14)17-12-18(9)3-4-19-12/h1-5H,(H,15,16)
• InChIKey: FQZHISFFDRGTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4320855
• LogD (pH = 7.4): 3.4517267
• Log P: 3.4525468
• Molar Refractivity: 98.0729 cm^3
• Polarizability: 30.405994 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.01
• LOG S: -5.98
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 1