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

• ChemBase ID: 251741
• Molecular Formular: C8H11ClN2O3S
• Molecular Mass: 250.70254
• Monoisotopic Mass: 250.0178909
• SMILES: N1(C(=O)SCC1=O)CCNC(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)NCCN1C(=O)CSC1=O)Cl
• InChI: InChI=1S/C8H11ClN2O3S/c1-5(9)7(13)10-2-3-11-6(12)4-15-8(11)14/h5H,2-4H2,1H3,(H,10,13)
• InChIKey: NFLXOZZMWZLEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262818
• PubChem SID: 164307651
• PubChem CID: 16226998

CALCULATED PROPERTIES

• Acid pKa: 12.661538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07388264
• LogD (pH = 7.4): 0.07388055
• Log P: 0.07388266
• Molar Refractivity: 57.077 cm^3
• Polarizability: 22.359371 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.394

Product Information

• Purity: 95%