N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 681791
• Molecular Formular: C12H18N2O3S3
• Molecular Mass: 334.47792
• Monoisotopic Mass: 334.04795545
• SMILES: S1(=O)(=O)CC(CNC(=O)Cc2nc(sc2)SCC)CC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N2O3S3/c1-2-18-12-14-10(7-19-12)5-11(15)13-6-9-3-4-20(16,17)8-9/h7,9H,2-6,8H2,1H3,(H,13,15)
• InChIKey: FMKAYHQWCAMVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5354828
• LogD (pH = 7.4): 0.53549975
• Log P: 0.5355
• Molar Refractivity: 81.8991 cm^3
• Polarizability: 32.50887 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -2.12
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 6