2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl chloride

• ChemBase ID: 17157
• Molecular Formular: C5H4ClNO3S
• Molecular Mass: 193.60816
• Monoisotopic Mass: 192.96004167
• SMILES: C1(SC(=O)NC1=O)CC(=O)Cl
• Canonical SMILES: ClC(=O)CC1SC(=O)NC1=O
• InChI: InChI=1S/C5H4ClNO3S/c6-3(8)1-2-4(9)7-5(10)11-2/h2H,1H2,(H,7,9,10)
• InChIKey: RUZCTNSHSRPPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl chloride
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl chloride
• Synonyms: (2,4-Dioxo-thiazolidin-5-yl)-acetyl chloride

Database IDs

• MDL Number: MFCD05861773
• PubChem SID: 160980464
• PubChem CID: 3159633

CALCULATED PROPERTIES

• Acid pKa: 6.0617843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.078604594
• LogD (pH = 7.4): -1.0788093
• Log P: 0.18251772
• Molar Refractivity: 39.9274 cm^3
• Polarizability: 15.802472 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false