2-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 262085
• Molecular Formular: C18H11ClN2O2S
• Molecular Mass: 354.81014
• Monoisotopic Mass: 354.02297628
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1N(Cc2scc(n2)c2ccc(cc2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H11ClN2O2S/c19-12-7-5-11(6-8-12)15-10-24-16(20-15)9-21-17(22)13-3-1-2-4-14(13)18(21)23/h1-8,10H,9H2
• InChIKey: ODISLNWJKRGWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}isoindole-1,3-dione
• Synonyms: 2-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD12913065
• PubChem SID: 164317995
• PubChem CID: 37571970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.010634
• LogD (pH = 7.4): 4.0106516
• Log P: 4.0106516
• Molar Refractivity: 92.9285 cm^3
• Polarizability: 36.15805 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%