4-benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione

• ChemBase ID: 312772
• Molecular Formular: C19H14N2O2S
• Molecular Mass: 334.39166
• Monoisotopic Mass: 334.0775987
• SMILES: s1n(c(=O)n(c1=O)Cc1ccccc1)c1cccc2ccccc12
• Canonical SMILES: O=c1sn(c(=O)n1Cc1ccccc1)c1cccc2c1cccc2
• InChI: InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
• InChIKey: PMJIHLSCWIDGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione
• IUPAC Traditional name: 4-benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione
• Synonyms: Tideglusib

Database IDs

• CAS Number: 865854-05-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7237844
• LogD (pH = 7.4): 4.7237844
• Log P: 4.7237844
• Molar Refractivity: 94.9125 cm^3
• Polarizability: 37.75876 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GSK-3

Product Information

• Salt Data: Free Base