(2E)-2-(hydroxyimino)-1,3-thiazolidin-4-one

• ChemBase ID: 71706
• Molecular Formular: C3H4N2O2S
• Molecular Mass: 132.14106
• Monoisotopic Mass: 131.99934838
• SMILES: S1CC(=O)N/C/1=N\O
• Canonical SMILES: O/N=C/1\NC(=O)CS1
• InChI: InChI=1S/C3H4N2O2S/c6-2-1-8-3(4-2)5-7/h7H,1H2,(H,4,5,6)
• InChIKey: KDNSSLVGLQDCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(hydroxyimino)-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2E)-2-(hydroxyimino)-1,3-thiazolidin-4-one
• Synonyms: (2E)-1,3-Thiazolidine-2,4-dione 2-oxime

Database IDs

• PubChem SID: 162103684
• PubChem CID: 12433452

CALCULATED PROPERTIES

• Acid pKa: 9.396761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2683394
• LogD (pH = 7.4): -0.27262646
• Log P: -0.26828447
• Molar Refractivity: 29.3613 cm^3
• Polarizability: 11.389876 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT