ethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate

• ChemBase ID: 231540
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: C\1(=C\C(=O)OCC)/NC(=O)CS1
• Canonical SMILES: CCOC(=O)/C=C\1/NC(=O)CS1
• InChI: InChI=1S/C7H9NO3S/c1-2-11-7(10)3-6-8-5(9)4-12-6/h3H,2,4H2,1H3,(H,8,9)
• InChIKey: GFDHQCVQEZVPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
• IUPAC Traditional name: ethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
• Synonyms: ethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate

Database IDs

• PubChem SID: 164287450
• PubChem CID: 637496

CALCULATED PROPERTIES

• Acid pKa: 12.182729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42883605
• LogD (pH = 7.4): 0.42882976
• Log P: 0.4288361
• Molar Refractivity: 55.5331 cm^3
• Polarizability: 17.786299 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%