methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

• ChemBase ID: 266884
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: N1(C(=O)SCC1=O)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C12H11NO4S/c1-17-11(15)9-4-2-8(3-5-9)6-13-10(14)7-18-12(13)16/h2-5H,6-7H2,1H3
• InChIKey: PJDOYJQPIYQMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
• Synonyms: methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

Database IDs

• MDL Number: MFCD03948191
• PubChem SID: 164322794
• PubChem CID: 2339188

CALCULATED PROPERTIES

• Acid pKa: 18.072765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6738619
• LogD (pH = 7.4): 1.6738619
• Log P: 1.6738619
• Molar Refractivity: 67.0742 cm^3
• Polarizability: 25.83488 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%