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

• ChemBase ID: 30641
• Molecular Formular: C10H11NO3S2
• Molecular Mass: 257.32924
• Monoisotopic Mass: 257.01803522
• SMILES: N1(C(CSC1c1sccc1)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C1CSC(N1C(=O)C)c1cccs1
• InChI: InChI=1S/C10H11NO3S2/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: CGCQMZDLCKBMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04111657
• PubChem SID: 160993948
• PubChem CID: 2731624

CALCULATED PROPERTIES

• Acid pKa: 4.0543413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1543436
• LogD (pH = 7.4): -1.8240355
• Log P: 1.3030413
• Molar Refractivity: 61.7272 cm^3
• Polarizability: 24.201206 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false