2-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 715073
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCc1n(nc(n1)C)C(C)(C)C
• Canonical SMILES: Cc1nc(n(n1)C(C)(C)C)CCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C16H20N4O3S/c1-11-17-14(20(18-11)16(2,3)4)9-10-19-15(21)12-7-5-6-8-13(12)24(19,22)23/h5-8H,9-10H2,1-4H3
• InChIKey: RAALKLRZUIHECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-[2-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)ethyl]-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 2-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8597398
• LogD (pH = 7.4): 1.8598096
• Log P: 1.8598106
• Molar Refractivity: 102.4375 cm^3
• Polarizability: 34.881332 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -4.12
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 4