ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

• ChemBase ID: 812576
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c12SCC(=O)Nc1cc(cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)CS2
• InChI: InChI=1S/C11H11NO3S/c1-2-15-11(14)7-3-4-9-8(5-7)12-10(13)6-16-9/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: ANIBMWZLVBRBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-2,4-dihydro-1,4-benzothiazine-6-carboxylate
• Synonyms: 3-OXO-3,4-DIHYDRO-2H-BENZO[1,4]THIAZINE-6-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 204863-53-6

CALCULATED PROPERTIES

• Acid pKa: 12.478366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5894533
• LogD (pH = 7.4): 1.5894499
• Log P: 1.5894533
• Molar Refractivity: 64.0423 cm^3
• Polarizability: 23.819092 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%