2-[(2E)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetic acid

• ChemBase ID: 238525
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: C\1(=N/c2ccccc2)/NC(=O)C(S1)CC(=O)O
• Canonical SMILES: OC(=O)CC1S/C(=N/c2ccccc2)/NC1=O
• InChI: InChI=1S/C11H10N2O3S/c14-9(15)6-8-10(16)13-11(17-8)12-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)(H,12,13,16)
• InChIKey: RSSOQQYOYNMIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [(2E)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetic acid
• Synonyms: [(2E)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetic acid

Database IDs

• CAS Number: 67309-49-3
• MDL Number: MFCD06655159
• PubChem SID: 164294435
• PubChem CID: 3108894

CALCULATED PROPERTIES

• Acid pKa: 3.3996315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09985649
• LogD (pH = 7.4): -1.5891906
• Log P: 0.79947776
• Molar Refractivity: 64.8145 cm^3
• Polarizability: 24.38188 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%