3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 235196
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: N1(C(=O)c2c(onc2CC)C)C(C(=O)O)CSC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CSCC1C(=O)O)C
• InChI: InChI=1S/C11H14N2O4S/c1-3-7-9(6(2)17-12-7)10(14)13-5-18-4-8(13)11(15)16/h8H,3-5H2,1-2H3,(H,15,16)
• InChIKey: GKAZKNBQCBOZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbonyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11550406
• PubChem SID: 164291106
• PubChem CID: 43172217

CALCULATED PROPERTIES

• Acid pKa: 3.647264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2272227
• LogD (pH = 7.4): -2.7028973
• Log P: 0.62339187
• Molar Refractivity: 66.8706 cm^3
• Polarizability: 24.910538 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%