2-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

• ChemBase ID: 231311
• Molecular Formular: C7H9ClN2O3S
• Molecular Mass: 236.67596
• Monoisotopic Mass: 236.00224084
• SMILES: N1(C(=O)SCC1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)CSC1=O
• InChI: InChI=1S/C7H9ClN2O3S/c8-3-5(11)9-1-2-10-6(12)4-14-7(10)13/h1-4H2,(H,9,11)
• InChIKey: UPSVYGXKVJGMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[2-(2,4-dioxo-thiazolidin-3-yl)-ethyl]-acetamide

Database IDs

• MDL Number: MFCD03980956
• PubChem SID: 164287221
• PubChem CID: 2437294

CALCULATED PROPERTIES

• Acid pKa: 12.589465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4948816
• LogD (pH = 7.4): -0.49488407
• Log P: -0.49488157
• Molar Refractivity: 52.5831 cm^3
• Polarizability: 20.548332 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122°C
• Hydrophobicity(logP): -0.923

Product Information

• Purity: 95%