N-[4-(1,3-thiazolidin-2-yl)phenyl]acetamide

• ChemBase ID: 44324
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C1(NCCS1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C11H14N2OS/c1-8(14)13-10-4-2-9(3-5-10)11-12-6-7-15-11/h2-5,11-12H,6-7H2,1H3,(H,13,14)
• InChIKey: UTUASLMFNMSSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-thiazolidin-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(1,3-thiazolidin-2-yl)phenyl]acetamide
• Synonyms: N-[4-(1,3-Thiazolan-2-yl)phenyl]acetamide; N-[4-(1,3-Thiazolan-2-yl)phenyl]acetamide; 4-(1,3-Thiazolidin-2-yl)acetanilide

Database IDs

• CAS Number: 145300-45-4
• MDL Number: MFCD09027147
• PubChem SID: 162049087
• PubChem CID: 18526241

CALCULATED PROPERTIES

• Acid pKa: 14.350194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.995563
• LogD (pH = 7.4): 0.72652274
• Log P: 1.3279884
• Molar Refractivity: 64.3045 cm^3
• Polarizability: 24.591492 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%