5-[(2-benzyl-3,4-dihydro-2H-1-benzopyran-6-yl)methyl]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 127254
• Molecular Formular: C20H19NO3S
• Molecular Mass: 353.43476
• Monoisotopic Mass: 353.10856447
• SMILES: O=C1NC(=O)SC1Cc1ccc2OC(Cc3ccccc3)CCc2c1
• Canonical SMILES: O=C1NC(=O)C(S1)Cc1ccc2c(c1)CCC(O2)Cc1ccccc1
• InChI: InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)
• InChIKey: MVDXXGIBARMXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-benzyl-3,4-dihydro-2H-1-benzopyran-6-yl)methyl]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: englitazone
• Synonyms: Englitazone

Database IDs

• CAS Number: 109229-58-5
• PubChem SID: 162221575
• PubChem CID: 60303
• Chemspider ID: 54375
• Unique Ingredient Identifier: ZQW5577C3O
• Wikipedia Title: Englitazone

CALCULATED PROPERTIES

• Acid pKa: 7.6135864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.343721
• LogD (pH = 7.4): 4.142795
• Log P: 4.3470135
• Molar Refractivity: 98.0641 cm^3
• Polarizability: 38.106495 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true