N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 734057
• Molecular Formular: C11H14N2O3S2
• Molecular Mass: 286.37046
• Monoisotopic Mass: 286.04458432
• SMILES: c1(c(nc(s1)CC)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O3S2/c1-3-9-12-7(2)10(17-9)11(14)13-8-4-5-18(15,16)6-8/h4-5,8H,3,6H2,1-2H3,(H,13,14)
• InChIKey: RGYWQDJIQZJTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11005916
• LogD (pH = 7.4): -0.10998751
• Log P: -0.1099865
• Molar Refractivity: 69.1458 cm^3
• Polarizability: 27.01567 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: -0.05
• LOG S: -2.56
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3