7-methyl-2-(1,3-thiazol-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 494597
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1([nH]c2c(n1)cccc2C)c1nccs1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)c1nccs1
• InChI: InChI=1S/C11H9N3S/c1-7-3-2-4-8-9(7)14-10(13-8)11-12-5-6-15-11/h2-6H,1H3,(H,13,14)
• InChIKey: FDUZDXKZCIQUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(1,3-thiazol-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(1,3-thiazol-2-yl)-3H-1,3-benzodiazole
• Synonyms: 7-methyl-2-(1,3-thiazol-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8163223
• LogD (pH = 7.4): 2.832907
• Log P: 2.8340333
• Molar Refractivity: 80.2851 cm^3
• Polarizability: 23.796854 Å^3
• Polar Surface Area: 41.57 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: 2.86
• LOG S: -3.21
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1