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

• ChemBase ID: 250215
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: N1(/C(=C\C(=O)OCC)/SCC1=O)Cc1cc(C(=O)C)ccc1OC
• Canonical SMILES: CCOC(=O)/C=C\1/SCC(=O)N1Cc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C17H19NO5S/c1-4-23-17(21)8-16-18(15(20)10-24-16)9-13-7-12(11(2)19)5-6-14(13)22-3/h5-8H,4,9-10H2,1-3H3/b16-8+
• InChIKey: KPPDXSJHNFSDFE-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366369
• PubChem SID: 164306125
• PubChem CID: 16226727

CALCULATED PROPERTIES

• Acid pKa: 16.242273
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7769616
• LogD (pH = 7.4): 1.7769616
• Log P: 1.7769616
• Molar Refractivity: 101.9084 cm^3
• Polarizability: 35.43747 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%