2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 512506
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O2S2/c16-12(14-5-7-18-8-6-14)9-15-13(17)10-3-1-2-4-11(10)19-15/h1-4H,5-9H2
• InChIKey: SLLHYZJXWIQAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1,2-benzothiazol-3-one
• Synonyms: 2-(2-oxo-2-thiomorpholin-4-ylethyl)-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.012133
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0611598
• LogD (pH = 7.4): 1.0611598
• Log P: 1.0611598
• Molar Refractivity: 77.4655 cm^3
• Polarizability: 30.084303 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.52
• LOG S: -2.65
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2