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

• ChemBase ID: 177672
• Molecular Formular: C12H13NO5S
• Molecular Mass: 283.30032
• Monoisotopic Mass: 283.05144352
• SMILES: c1cccc2c1C(=O)N(S2(=O)=O)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2)C
• InChI: InChI=1S/C12H13NO5S/c1-8(2)18-11(14)7-13-12(15)9-5-3-4-6-10(9)19(13,16)17/h3-6,8H,7H2,1-2H3
• InChIKey: FULJHFVTOIYTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76508-37-7
• PubChem SID: 164233582
• PubChem CID: 4519624

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.06975
• LogD (pH = 7.4): 1.06975
• Log P: 1.06975
• Molar Refractivity: 67.3121 cm^3
• Polarizability: 26.669466 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S080830

Piroxicam impurity F.

REFERENCES

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