3-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase ID: 827739
• Molecular Formular: C15H16N4O2S2
• Molecular Mass: 348.44314
• Monoisotopic Mass: 348.07146777
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)C1CS(=O)(=O)CCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1C1CCCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N4O2S2/c1-10-18-13-5-4-12(7-14(13)22-10)19-15(16-9-17-19)11-3-2-6-23(20,21)8-11/h4-5,7,9,11H,2-3,6,8H2,1H3
• InChIKey: CIONEHIOIAKCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• Synonyms: 6-[5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2109365
• LogD (pH = 7.4): 1.2146233
• Log P: 1.2146707
• Molar Refractivity: 89.4971 cm^3
• Polarizability: 36.231564 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.64
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2