5,5-dimethyl-2-(5-methylfuran-2-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 72303
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: c1(C2NC(C(S2)(C)C)C(=O)O)ccc(o1)C
• Canonical SMILES: OC(=O)C1NC(SC1(C)C)c1ccc(o1)C
• InChI: InChI=1S/C11H15NO3S/c1-6-4-5-7(15-6)9-12-8(10(13)14)11(2,3)16-9/h4-5,8-9,12H,1-3H3,(H,13,14)
• InChIKey: DUQOVLSZOJPRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(5-methylfuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 5,5-dimethyl-2-(5-methylfuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 5,5-Dimethyl-2-(5-methyl-2-furyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162104278
• PubChem CID: 53270546

CALCULATED PROPERTIES

• Molar Refractivity: 61.8134 cm^3
• Polarizability: 24.42133 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1614554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.066077456
• LogD (pH = 7.4): -1.2560008
• Log P: 0.009993624

PROPERTIES

Safety Information

• Storage Warning: IRRITANT