(5Z)-5-(furan-2-ylmethylidene)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 214381
• Molecular Formular: C21H19N3O5S
• Molecular Mass: 425.45766
• Monoisotopic Mass: 425.10454172
• SMILES: N1(C(=O)S/C(=C\c2occc2)/C1=O)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CN1C(=O)S/C(=C\c2ccco2)/C1=O
• InChI: InChI=1S/C21H19N3O5S/c25-18-5-1-4-16-14-7-13(10-23(16)18)9-22(11-14)19(26)12-24-20(27)17(30-21(24)28)8-15-3-2-6-29-15/h1-6,8,13-14H,7,9-12H2/b17-8-
• InChIKey: VETIPRLHUXVWSV-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(furan-2-ylmethylidene)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-(furan-2-ylmethylidene)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-1,3-thiazolidine-2,4-dione

Database IDs

• PubChem SID: 164270291
• PubChem CID: 16405346

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.127951
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16529936
• LogD (pH = 7.4): 0.16529937
• Log P: 0.16529937
• Molar Refractivity: 113.4437 cm^3
• Polarizability: 41.839806 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds