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

• ChemBase ID: 234675
• Molecular Formular: C7H9ClN2O2S2
• Molecular Mass: 252.74156
• Monoisotopic Mass: 251.97939722
• SMILES: N1(C(=S)SCC1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=S)SCC1=O
• InChI: InChI=1S/C7H9ClN2O2S2/c8-3-5(11)9-1-2-10-6(12)4-14-7(10)13/h1-4H2,(H,9,11)
• InChIKey: OLGLEFJJYSCVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336976
• PubChem SID: 164290585
• PubChem CID: 2120067

CALCULATED PROPERTIES

• Acid pKa: 12.989172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.394988
• LogD (pH = 7.4): 0.39498702
• Log P: 0.394988
• Molar Refractivity: 60.574 cm^3
• Polarizability: 23.759005 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.3

Product Information

• Purity: 95%