ethyl 2-[(2Z)-4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene]acetate

• ChemBase ID: 249918
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c\1(=C\C(=O)OCC)/[nH]c(=O)c2c(s1)cccc2
• Canonical SMILES: CCOC(=O)/C=c/1\sc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C12H11NO3S/c1-2-16-11(14)7-10-13-12(15)8-5-3-4-6-9(8)17-10/h3-7H,2H2,1H3,(H,13,15)/b10-7-
• InChIKey: HHQIXQBSVIOOEN-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-4-oxo-3H-1,3-benzothiazin-2-ylidene]acetate
• Synonyms: ethyl (2Z)-(4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene)acetate

Database IDs

• MDL Number: MFCD06660838
• PubChem SID: 164305828
• PubChem CID: 6235521

CALCULATED PROPERTIES

• Acid pKa: 10.007704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.297641
• LogD (pH = 7.4): 2.2967048
• Log P: 2.297653
• Molar Refractivity: 76.4823 cm^3
• Polarizability: 25.238144 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%