N-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 269360
• Molecular Formular: C10H11FN2OS
• Molecular Mass: 226.2705432
• Monoisotopic Mass: 226.0576122
• SMILES: C(=O)(C1NCSC1)Nc1cc(F)ccc1
• Canonical SMILES: O=C(C1CSCN1)Nc1cccc(c1)F
• InChI: InChI=1S/C10H11FN2OS/c11-7-2-1-3-8(4-7)13-10(14)9-5-15-6-12-9/h1-4,9,12H,5-6H2,(H,13,14)
• InChIKey: IJNGBUOMIZJNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
• Synonyms: N-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide

Database IDs

• MDL Number: MFCD09933524
• PubChem SID: 164325270
• PubChem CID: 24694984

CALCULATED PROPERTIES

• Acid pKa: 12.861439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.023604285
• LogD (pH = 7.4): 1.2429215
• Log P: 1.3402662
• Molar Refractivity: 59.3178 cm^3
• Polarizability: 22.443357 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%