3-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 514665
• Molecular Formular: C16H17N5O2S2
• Molecular Mass: 375.46848
• Monoisotopic Mass: 375.08236681
• SMILES: c1(n(nc(n1)c1ccccc1)C1CS(=O)(=O)CC1)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2S2/c1-17-16-18-13(9-24-16)15-19-14(11-5-3-2-4-6-11)20-21(15)12-7-8-25(22,23)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,17,18)
• InChIKey: ZSXMCVFGMQFAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-phenyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.37462
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1414297
• LogD (pH = 7.4): 2.1415758
• Log P: 2.1415777
• Molar Refractivity: 129.7027 cm^3
• Polarizability: 38.39826 Å^3
• Polar Surface Area: 89.77 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: 1.27
• LOG S: -3.02
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4