ethyl 2-[(2E)-3-[(5-acetyl-2-ethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 250214
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: N1(/C(=C\C(=O)OCC)/SCC1=O)Cc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOC(=O)/C=C\1/SCC(=O)N1Cc1cc(ccc1OCC)C(=O)C
• InChI: InChI=1S/C18H21NO5S/c1-4-23-15-7-6-13(12(3)20)8-14(15)10-19-16(21)11-25-17(19)9-18(22)24-5-2/h6-9H,4-5,10-11H2,1-3H3/b17-9+
• InChIKey: KGYDGECQNLZIHY-RQZCQDPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-3-[(5-acetyl-2-ethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2E)-3-[(5-acetyl-2-ethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: ethyl (2E)-[3-(5-acetyl-2-ethoxybenzyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Database IDs

• MDL Number: MFCD07366368
• PubChem SID: 164306124
• PubChem CID: 16226726

CALCULATED PROPERTIES

• Acid pKa: 16.23917
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1337695
• LogD (pH = 7.4): 2.1337695
• Log P: 2.1337695
• Molar Refractivity: 106.657 cm^3
• Polarizability: 37.271065 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%