2-amino-4-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 762295
• Molecular Formular: C13H14N6OS2
• Molecular Mass: 334.41986
• Monoisotopic Mass: 334.0670511
• SMILES: n1c(sc2c1c(cc(C(=O)NCCSc1[nH]nnc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H14N6OS2/c1-7-4-8(5-9-11(7)17-13(14)22-9)12(20)15-2-3-21-10-6-16-19-18-10/h4-6H,2-3H2,1H3,(H2,14,17)(H,15,20)(H,16,18,19)
• InChIKey: FPCXUWLCGGCDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5641794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7034242
• LogD (pH = 7.4): 1.5194067
• Log P: 1.7393854
• Molar Refractivity: 88.6675 cm^3
• Polarizability: 33.649452 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.49
• LOG S: -2.91
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5