2-{5-[(4-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid

• ChemBase ID: 113869
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: N1(C(=O)SC(C1=O)Nc1ccc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)SC(C1=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)
• InChIKey: ADTBADZKVHGQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
• IUPAC Traditional name: {5-[(4-methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
• Synonyms: {5-[(4-Methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid

Database IDs

• MDL Number: MFCD04971857
• PubChem SID: 162098820
• PubChem CID: 2771084

CALCULATED PROPERTIES

• Acid pKa: 3.5193393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3598965
• LogD (pH = 7.4): -1.7563419
• Log P: 1.6131779
• Molar Refractivity: 70.751 cm^3
• Polarizability: 26.719244 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.425

Product Information

• Purity: 95+%