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

• ChemBase ID: 232210
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)N(CC)CC
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)N(CC)CC
• InChI: InChI=1S/C13H20N2O4S/c1-4-14(5-2)10(16)8-15-11(17)9-20-12(15)7-13(18)19-6-3/h7H,4-6,8-9H2,1-3H3/b12-7-
• InChIKey: VUAGFVHSYZYJHV-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610222
• PubChem SID: 164288120
• PubChem CID: 2451282

CALCULATED PROPERTIES

• Acid pKa: 16.270996
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4845209
• LogD (pH = 7.4): 0.4845209
• Log P: 0.4845209
• Molar Refractivity: 87.6272 cm^3
• Polarizability: 30.03863 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%