N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 333288
• Molecular Formular: C10H14N2O4S3
• Molecular Mass: 322.42416
• Monoisotopic Mass: 322.01156994
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2nc(sc2)SC)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1csc(n1)SC
• InChI: InChI=1S/C10H14N2O4S3/c1-16-8-5-19(14,15)4-7(8)11-9(13)6-3-18-10(12-6)17-2/h3,7-8H,4-5H2,1-2H3,(H,11,13)/t7-,8-/m1/s1
• InChIKey: YFTBQGKQPYZFDY-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13758782
• LogD (pH = 7.4): 0.13758782
• Log P: 0.13758786
• Molar Refractivity: 73.0874 cm^3
• Polarizability: 29.42663 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -2.32
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 4