N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 688936
• Molecular Formular: C10H12N2O3S2
• Molecular Mass: 272.34388
• Monoisotopic Mass: 272.02893425
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C10H12N2O3S2/c1-7-11-9(5-16-7)4-10(13)12-8-2-3-17(14,15)6-8/h2-3,5,8H,4,6H2,1H3,(H,12,13)
• InChIKey: QKYUJQDDKPPALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70967406
• LogD (pH = 7.4): -0.7083346
• Log P: -0.7083162
• Molar Refractivity: 63.8227 cm^3
• Polarizability: 25.455816 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.41
• LOG S: -1.29
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3