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

• ChemBase ID: 93030
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: S1c2c(cccc2)N(C(=O)C1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C11H11NO3S/c1-15-11(14)6-12-8-4-2-3-5-9(8)16-7-10(12)13/h2-5H,6-7H2,1H3
• InChIKey: CGYAXVWTGNEERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665898
• PubChem SID: 162079728
• PubChem CID: 2736730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7171119
• LogD (pH = 7.4): 0.7171119
• Log P: 0.7171119
• Molar Refractivity: 61.238 cm^3
• Polarizability: 23.845316 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant