4-(6-methyl-1H-1,3-benzodiazol-2-yl)-2,1,3-benzothiadiazole

• ChemBase ID: 577436
• Molecular Formular: C14H10N4S
• Molecular Mass: 266.321
• Monoisotopic Mass: 266.06261734
• SMILES: c1(c2c3nsnc3ccc2)nc2c([nH]1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccc2c1nsn2
• InChI: InChI=1S/C14H10N4S/c1-8-5-6-10-12(7-8)16-14(15-10)9-3-2-4-11-13(9)18-19-17-11/h2-7H,1H3,(H,15,16)
• InChIKey: GTMPTYRXTOFTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-1H-1,3-benzodiazol-2-yl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-(5-methyl-3H-1,3-benzodiazol-2-yl)-2,1,3-benzothiadiazole
• Synonyms: 4-(6-methyl-1H-benzimidazol-2-yl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.82789
• LogD (pH = 7.4): 3.9396224
• Log P: 3.9413247
• Molar Refractivity: 85.5937 cm^3
• Polarizability: 31.20338 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -5.67
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1