N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 858699
• Molecular Formular: C14H14N4O2S2
• Molecular Mass: 334.41656
• Monoisotopic Mass: 334.05581771
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCc1nc(sc1)CSC)c2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H14N4O2S2/c1-21-7-12-16-9(6-22-12)5-15-13(19)8-2-3-10-11(4-8)18-14(20)17-10/h2-4,6H,5,7H2,1H3,(H,15,19)(H2,17,18,20)
• InChIKey: KHIPSOISVWTECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.506487
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4210528
• LogD (pH = 7.4): 1.421099
• Log P: 1.4211029
• Molar Refractivity: 90.1896 cm^3
• Polarizability: 32.622604 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.58
• LOG S: -2.99
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5