methyl 2-phenyl-1,3-thiazolidine-4-carboxylate

• ChemBase ID: 806550
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: S1C(NC(C1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C1CSC(N1)c1ccccc1
• InChI: InChI=1S/C11H13NO2S/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9-10,12H,7H2,1H3
• InChIKey: SGFAUQHDEFHPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
• IUPAC Traditional name: methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
• Synonyms: 2-PHENYLTHIAZOLIDINE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 69739-20-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.901727
• LogD (pH = 7.4): 1.925796
• Log P: 1.9261117
• Molar Refractivity: 60.0405 cm^3
• Polarizability: 24.161844 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%