2-(4-imino-2-oxo-1,3-thiazolidin-5-yl)acetamide

• ChemBase ID: 250108
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: N1C(=O)SC(C1=N)CC(=O)N
• Canonical SMILES: NC(=O)CC1SC(=O)NC1=N
• InChI: InChI=1S/C5H7N3O2S/c6-3(9)1-2-4(7)8-5(10)11-2/h2H,1H2,(H2,6,9)(H2,7,8,10)
• InChIKey: LUZDKUSVQYYXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-imino-2-oxo-1,3-thiazolidin-5-yl)acetamide
• IUPAC Traditional name: 2-(4-imino-2-oxo-1,3-thiazolidin-5-yl)acetamide
• Synonyms: 2-(4-imino-2-oxo-1,3-thiazolidin-5-yl)acetamide

Database IDs

• MDL Number: MFCD02730527
• PubChem SID: 164306018
• PubChem CID: 2770837

CALCULATED PROPERTIES

• Acid pKa: 11.017344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1452577
• LogD (pH = 7.4): -1.145188
• Log P: -1.145093
• Molar Refractivity: 50.3631 cm^3
• Polarizability: 15.594935 Å^3
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -2.344

Product Information

• Purity: 95%