2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 554933
• Molecular Formular: C15H14N4OS2
• Molecular Mass: 330.42786
• Monoisotopic Mass: 330.06090309
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N4OS2/c1-21-15-18-12(8-22-15)14(20)19-6-9(7-19)13-16-10-4-2-3-5-11(10)17-13/h2-5,8-9H,6-7H2,1H3,(H,16,17)
• InChIKey: YDFYHOVTXMQHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]azetidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}azetidin-3-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5414689
• LogD (pH = 7.4): 2.7270067
• Log P: 2.7300513
• Molar Refractivity: 87.6358 cm^3
• Polarizability: 34.574364 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.46
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3