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

• ChemBase ID: 647320
• Molecular Formular: C14H17NO2S2
• Molecular Mass: 295.42028
• Monoisotopic Mass: 295.07007079
• SMILES: S1(=O)(=O)CC(Cc2cc3nc(sc3cc2)C)CCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C14H17NO2S2/c1-10-15-13-8-11(4-5-14(13)18-10)7-12-3-2-6-19(16,17)9-12/h4-5,8,12H,2-3,6-7,9H2,1H3
• InChIKey: ZJWSQXDSMWWUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0592945
• LogD (pH = 7.4): 2.060395
• Log P: 2.060409
• Molar Refractivity: 77.188 cm^3
• Polarizability: 31.867886 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -3.05
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2