2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase ID: 488116
• Molecular Formular: C11H19N3O3S3
• Molecular Mass: 337.48186
• Monoisotopic Mass: 337.05885448
• SMILES: S(=O)(=O)(N(CCNC(=O)Cc1nc(sc1)SCC)C)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H19N3O3S3/c1-4-18-11-13-9(8-19-11)7-10(15)12-5-6-14(2)20(3,16)17/h8H,4-7H2,1-3H3,(H,12,15)
• InChIKey: KWDDSFOKBLSXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37842834
• LogD (pH = 7.4): 0.37844524
• Log P: 0.37844548
• Molar Refractivity: 81.8422 cm^3
• Polarizability: 32.552845 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.38
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7