3-[ethyl({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 325206
• Molecular Formular: C16H19FN2O2S2
• Molecular Mass: 354.4626632
• Monoisotopic Mass: 354.08719808
• SMILES: S1(=O)(=O)CC(N(Cc2nc(cs2)c2ccc(cc2)F)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O2S2/c1-2-19(14-7-8-23(20,21)11-14)9-16-18-15(10-22-16)12-3-5-13(17)6-4-12/h3-6,10,14H,2,7-9,11H2,1H3
• InChIKey: WQGBCUSYWCGKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4980984
• LogD (pH = 7.4): 1.9490428
• Log P: 1.959271
• Molar Refractivity: 89.4163 cm^3
• Polarizability: 36.57964 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.83
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5