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

• ChemBase ID: 10867
• Molecular Formular: C12H12FNO3S
• Molecular Mass: 269.2919832
• Monoisotopic Mass: 269.05219247
• SMILES: C1(N(C(SC1)c1ccc(cc1)F)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C(CSC1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C12H12FNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)
• InChIKey: QRPAQKCEQIGTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-acetyl-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-Acetyl-2-(4-fluoro-phenyl)-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00613804
• PubChem SID: 160974174
• PubChem CID: 362549

CALCULATED PROPERTIES

• Acid pKa: 3.551875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40889013
• LogD (pH = 7.4): -1.8263732
• Log P: 1.5328618
• Molar Refractivity: 65.0537 cm^3
• Polarizability: 25.207823 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