N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide

• ChemBase ID: 229100
• Molecular Formular: C5H6N2O2S2
• Molecular Mass: 190.24334
• Monoisotopic Mass: 189.98706944
• SMILES: N1(C(=S)SCC1=O)NC(=O)C
• Canonical SMILES: CC(=O)NN1C(=S)SCC1=O
• InChI: InChI=1S/C5H6N2O2S2/c1-3(8)6-7-4(9)2-11-5(7)10/h2H2,1H3,(H,6,8)
• InChIKey: CHEDTZNVMMEMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
• IUPAC Traditional name: N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
• Synonyms: N-(4-Oxo-2-thioxo-thiazolidin-3-yl)-acetamide

Database IDs

• CAS Number: 21633-59-0
• MDL Number: MFCD00022548
• PubChem SID: 164285010
• PubChem CID: 482273

CALCULATED PROPERTIES

• Acid pKa: 9.679348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.022630507
• LogD (pH = 7.4): 0.020639542
• Log P: 0.022655966
• Molar Refractivity: 46.3964 cm^3
• Polarizability: 18.22141 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.636

Product Information

• Purity: 95%