ethyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate

• ChemBase ID: 82586
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: N1C(=O)C(CC(=O)OCC)Sc2ccccc12
• Canonical SMILES: CCOC(=O)CC1Sc2ccccc2NC1=O
• InChI: InChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
• InChIKey: RLTFSIFTPSJBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-oxo-2,4-dihydro-1,4-benzothiazin-2-yl)acetate
• Synonyms: Ethyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate

Database IDs

• CAS Number: 82191-17-1
• MDL Number: MFCD00023888
• PubChem SID: 162069705
• PubChem CID: 2778792

CALCULATED PROPERTIES

• Acid pKa: 12.563963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6588228
• LogD (pH = 7.4): 1.6588199
• Log P: 1.6588228
• Molar Refractivity: 67.3154 cm^3
• Polarizability: 25.680733 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C