N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 516504
• Molecular Formular: C13H13N5OS2
• Molecular Mass: 319.40522
• Monoisotopic Mass: 319.05615206
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2scnc2cc1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc2c(c1)scn2)(C)C
• InChI: InChI=1S/C13H13N5OS2/c1-13(2,11-17-18-12(14)21-11)16-10(19)7-3-4-8-9(5-7)20-6-15-8/h3-6H,1-2H3,(H2,14,18)(H,16,19)
• InChIKey: NZBXAQODWLNGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.976624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6172519
• LogD (pH = 7.4): 1.6173269
• Log P: 1.6173279
• Molar Refractivity: 83.7555 cm^3
• Polarizability: 31.672394 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.48
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3