3-acetyl-2-(furan-2-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 250782
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: N1(C(CSC1c1occc1)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C1CSC(N1C(=O)C)c1ccco1
• InChI: InChI=1S/C10H11NO4S/c1-6(12)11-7(10(13)14)5-16-9(11)8-3-2-4-15-8/h2-4,7,9H,5H2,1H3,(H,13,14)
• InChIKey: TUMPYVWHXLSDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-(furan-2-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-acetyl-2-(furan-2-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-acetyl-2-(2-furyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07687104
• PubChem SID: 164306692
• PubChem CID: 16226809

CALCULATED PROPERTIES

• Acid pKa: 3.7209437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3281666
• LogD (pH = 7.4): -2.8465078
• Log P: 0.45040655
• Molar Refractivity: 57.2282 cm^3
• Polarizability: 22.429888 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%