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

• ChemBase ID: 234465
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: C\1(=C\C(=O)OCC)/N(C(=O)CS1)C
• Canonical SMILES: CN1/C(=C/C(=O)OCC)/SCC1=O
• InChI: InChI=1S/C8H11NO3S/c1-3-12-8(11)4-7-9(2)6(10)5-13-7/h4H,3,5H2,1-2H3/b7-4-
• InChIKey: GDGPPJTYZHIUCZ-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27653-75-4
• MDL Number: MFCD06347917
• PubChem SID: 164290375
• PubChem CID: 2090930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6525122
• LogD (pH = 7.4): 0.6525122
• Log P: 0.6525122
• Molar Refractivity: 60.4298 cm^3
• Polarizability: 19.61176 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%