ethyl 2-[3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 127358
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: O=C(OCC)/C=C\1/SC(C(=O)N1C)N1CCCCC1
• Canonical SMILES: CCOC(=O)/C=C\1/SC(C(=O)N1C)N1CCCCC1
• InChI: InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3
• InChIKey: ZCKKHYXUQFTBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: Etozoline

Database IDs

• CAS Number: 73-09-6
• PubChem SID: 162221679
• PubChem CID: 5743585; 5384145
• ATC CODE: C03CX01
• Chemspider ID: 4675409
• Wikipedia Title: Etozoline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6919931
• LogD (pH = 7.4): 1.9190645
• Log P: 1.9228852
• Molar Refractivity: 85.497 cm^3
• Polarizability: 29.58657 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only