methyl 2-[(2E)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 251077
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: C\1(=C/C(=O)OC)/NC(=O)CS1
• Canonical SMILES: COC(=O)/C=C/1\NC(=O)CS1
• InChI: InChI=1S/C6H7NO3S/c1-10-6(9)2-5-7-4(8)3-11-5/h2H,3H2,1H3,(H,7,8)/b5-2+
• InChIKey: YERBFSSSKXIGIJ-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2E)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: methyl 2-[(2E)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: methyl-(4-oxo-1,3-thiazolidin-2-ylidene)acetate

Database IDs

• CAS Number: 26239-22-5
• MDL Number: MFCD07280564
• PubChem SID: 164306987
• PubChem CID: 1830750

CALCULATED PROPERTIES

• Acid pKa: 12.182808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.072028086
• LogD (pH = 7.4): 0.07202182
• Log P: 0.07202816
• Molar Refractivity: 50.7845 cm^3
• Polarizability: 15.965113 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%