2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 693254
• Molecular Formular: C11H16N6OS3
• Molecular Mass: 344.47934
• Monoisotopic Mass: 344.05477216
• SMILES: c1(n(nnn1)C)SCCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H16N6OS3/c1-3-19-11-13-8(7-21-11)6-9(18)12-4-5-20-10-14-15-16-17(10)2/h7H,3-6H2,1-2H3,(H,12,18)
• InChIKey: SAXZVUCIIDNPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8718191
• LogD (pH = 7.4): 1.8718361
• Log P: 1.8718363
• Molar Refractivity: 99.9519 cm^3
• Polarizability: 33.049664 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.72
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8