(5E)-5-[(4-methylphenyl)methylidene]-3-{3-oxo-3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 187620
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: N1(C(=O)S/C(=C/c2ccc(cc2)C)/C1=O)CCC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Cc1ccc(cc1)/C=C\1/SC(=O)N(C1=O)CCC(=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N3O4S/c1-16-5-7-17(8-6-16)12-21-24(31)27(25(32)33-21)10-9-22(29)26-13-18-11-19(15-26)20-3-2-4-23(30)28(20)14-18/h2-8,12,18-19H,9-11,13-15H2,1H3/b21-12+
• InChIKey: XEPJIXRLJNTPPY-CIAFOILYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-methylphenyl)methylidene]-3-{3-oxo-3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propyl}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-[(4-methylphenyl)methylidene]-3-{3-oxo-3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propyl}-1,3-thiazolidine-2,4-dione

Database IDs

• PubChem SID: 164243530
• PubChem CID: 16396870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.855486
• LogD (pH = 7.4): 1.8554869
• Log P: 1.8554869
• Molar Refractivity: 130.7934 cm^3
• Polarizability: 48.502617 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds