2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

• ChemBase ID: 252443
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)O
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)O
• InChI: InChI=1S/C9H11NO5S/c1-2-15-9(14)3-7-10(4-8(12)13)6(11)5-16-7/h3H,2,4-5H2,1H3,(H,12,13)/b7-3-
• InChIKey: LKIZGGQUGGEKEA-CLTKARDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• Synonyms: [(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

Database IDs

• MDL Number: MFCD04622323
• PubChem SID: 164308353
• PubChem CID: 5777828

CALCULATED PROPERTIES

• Acid pKa: 3.5192277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8426862
• LogD (pH = 7.4): -3.239058
• Log P: 0.13049549
• Molar Refractivity: 66.5144 cm^3
• Polarizability: 22.096827 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%