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

• ChemBase ID: 128784
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: CN1/C(=C\C(=O)O)/SC(C1=O)N1CCCCC1
• Canonical SMILES: OC(=O)/C=C\1/SC(C(=O)N1C)N1CCCCC1
• InChI: InChI=1S/C11H16N2O3S/c1-12-8(7-9(14)15)17-11(10(12)16)13-5-3-2-4-6-13/h7,11H,2-6H2,1H3,(H,14,15)
• InChIKey: NQFBZYYUAFJYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetic acid
• IUPAC Traditional name: [3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetic acid
• Synonyms: Ozolinone

Database IDs

• CAS Number: 56784-39-5
• PubChem SID: 162223088
• PubChem CID: 57458911; 6436036
• Chemspider ID: 23253355
• KEGG ID: D05323
• Unique Ingredient Identifier: 55TIT7J81D
• Wikipedia Title: Ozolinone

CALCULATED PROPERTIES

• Acid pKa: 3.538298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78153104
• LogD (pH = 7.4): -2.0110154
• Log P: -0.6617228
• Molar Refractivity: 75.9793 cm^3
• Polarizability: 25.67621 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled