ethyl 2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetate

• ChemBase ID: 177671
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: c1cccc2c1C(=O)N(S2(=O)=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3
• InChIKey: YKCQHUPTHHPHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)acetate
• Synonyms: 3-Oxo-1,2-benzisothiazole-2(3H)-acetic Acid Ethyl Ester 1,1-Dioxide; Ethyl (1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetate; Piroxicam Impurity E; Saccharin N-(2-Acetic Acid Ethyl Ester)(Piroxicam Impurity E)

Database IDs

• CAS Number: 24683-20-3
• PubChem SID: 164233581
• PubChem CID: 607195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6531749
• LogD (pH = 7.4): 0.6531749
• Log P: 0.6531749
• Molar Refractivity: 62.8933 cm^3
• Polarizability: 24.848948 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S080820

Piroxicam impurity E.

REFERENCES

• Lombardino, J., et al.: J. Med. Chem., 14, 1171 (1971)
• Turck, D., et al.: Clin. Drug Invest., 9, 270 (1971)