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

• ChemBase ID: 232123
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)N1CCOCC1
• InChI: InChI=1S/C13H18N2O5S/c1-2-20-13(18)7-12-15(11(17)9-21-12)8-10(16)14-3-5-19-6-4-14/h7H,2-6,8-9H2,1H3/b12-7-
• InChIKey: IEVRXJNUTFAVLB-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-3-[2-(morpholin-4-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-3-[2-(morpholin-4-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: [3-(2-Morpholin-4-yl-2-oxo-ethyl)-4-oxo-thiazolidin-2-ylidene]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD06654936
• PubChem SID: 164288033
• PubChem CID: 2435432

CALCULATED PROPERTIES

• Acid pKa: 16.219788
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44759545
• LogD (pH = 7.4): -0.44759545
• Log P: -0.44759545
• Molar Refractivity: 87.2045 cm^3
• Polarizability: 30.069342 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%