2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetohydrazide

• ChemBase ID: 116562
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: n1(c(=O)sc2c1cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C9H9N3O2S/c10-11-8(13)5-12-6-3-1-2-4-7(6)15-9(12)14/h1-4H,5,10H2,(H,11,13)
• InChIKey: XGSZDHKEBSXMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetohydrazide
• IUPAC Traditional name: 2-(2-oxo-1,3-benzothiazol-3-yl)acetohydrazide
• Synonyms: 2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetohydrazide

Database IDs

• MDL Number: MFCD16631240
• PubChem SID: 162101615
• PubChem CID: 14221227

CALCULATED PROPERTIES

• Acid pKa: 11.830931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2269536
• LogD (pH = 7.4): 0.22811592
• Log P: 0.22814554
• Molar Refractivity: 58.2143 cm^3
• Polarizability: 22.061815 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.357

Product Information

• Purity: 95+%