N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

• ChemBase ID: 1802
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: O=C1Nc2ccccc2S[C@@H]1CC(=O)NO
• Canonical SMILES: ONC(=O)C[C@H]1Sc2ccccc2NC1=O
• InChI: InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1
• InChIKey: UKDWCJNGBPZOBU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
• IUPAC Traditional name: N-hydroxy-2-[(2R)-3-oxo-2,4-dihydro-1,4-benzothiazin-2-yl]acetamide
• Synonyms: 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide

Database IDs

• PubChem SID: 46508836; 160965258
• PubChem CID: 448475

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.89041
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.34582055
• LogD (pH = 7.4): 0.3322442
• Log P: 0.34599644
• Molar Refractivity: 61.3845 cm^3
• Polarizability: 23.102055 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.53
• LOG S: -2.58
• Solubility (Water): 6.23e-01 g/l

DETAILS

DrugBank - DB02036

Drug information: experimental