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

• ChemBase ID: 232252
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: N1=C(CC(=O)OCC)CSc2c1cccc2
• Canonical SMILES: CCOC(=O)CC1=Nc2c(SC1)cccc2
• InChI: InChI=1S/C12H13NO2S/c1-2-15-12(14)7-9-8-16-11-6-4-3-5-10(11)13-9/h3-6H,2,7-8H2,1H3
• InChIKey: IOUCNRJGEKPBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02672959
• PubChem SID: 164288162
• PubChem CID: 365879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6712596
• LogD (pH = 7.4): 2.6810548
• Log P: 2.6811812
• Molar Refractivity: 67.1496 cm^3
• Polarizability: 25.169903 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%