5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 126867
• Molecular Formular: C23H20N2O4S
• Molecular Mass: 420.4809
• Monoisotopic Mass: 420.11437813
• SMILES: Cc1c(nc(o1)c1ccccc1)CCC(=O)c1ccc(cc1)CC1C(=O)NC(=O)S1
• Canonical SMILES: O=C1NC(=O)C(S1)Cc1ccc(cc1)C(=O)CCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28)
• InChIKey: QQKNSPHAFATFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: darglitazone
• Synonyms: Darglitazone

Database IDs

• CAS Number: 141200-24-0
• PubChem SID: 162221194
• PubChem CID: 60870
• Chemspider ID: 54854
• Unique Ingredient Identifier: AVP9C03Z3K
• Wikipedia Title: Darglitazone

CALCULATED PROPERTIES

• Acid pKa: 7.6135864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8207192
• LogD (pH = 7.4): 3.6198025
• Log P: 3.8240213
• Molar Refractivity: 124.9151 cm^3
• Polarizability: 44.546333 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled