3-cyclopropyl-2-phenyl-1,3-thiazolidin-4-one

• ChemBase ID: 250080
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: N1(C(SCC1=O)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CSC(N1C1CC1)c1ccccc1
• InChI: InChI=1S/C12H13NOS/c14-11-8-15-12(13(11)10-6-7-10)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
• InChIKey: CAQHDFBDKHDMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-phenyl-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-cyclopropyl-2-phenyl-1,3-thiazolidin-4-one
• Synonyms: 3-cyclopropyl-2-phenyl-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD07339243
• PubChem SID: 164305990
• PubChem CID: 16044736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9869903
• LogD (pH = 7.4): 1.9869903
• Log P: 1.9869903
• Molar Refractivity: 61.5729 cm^3
• Polarizability: 24.193888 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%