3-cyclopropyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one

• ChemBase ID: 250482
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: N1(C(SCC1=O)c1ccc(cc1)C)C1CC1
• Canonical SMILES: O=C1CSC(N1C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C13H15NOS/c1-9-2-4-10(5-3-9)13-14(11-6-7-11)12(15)8-16-13/h2-5,11,13H,6-8H2,1H3
• InChIKey: ODMVLVQZMXVTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-cyclopropyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one
• Synonyms: 3-cyclopropyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD07348746
• PubChem SID: 164306392
• PubChem CID: 16226772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5004117
• LogD (pH = 7.4): 2.5004117
• Log P: 2.5004117
• Molar Refractivity: 66.6141 cm^3
• Polarizability: 25.958698 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%