2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C28H24N2O4S — CID 124665213

About 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 124665213) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 124665213
• Molecular Formula: C28H24N2O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C28H24N2O4S/c1-3-33-25-14-20(11-12-24(25)34-18-23-10-5-4-9-22(23)16-29)15-26-27(31)30(28(32)35-26)17-21-8-6-7-19(2)13-21/h4-15H,3,17-18H2,1-2H3/b26-15+
• InChIKey: SOULARXRKTWCOE-CVKSISIWSA-N
• XLogP: 6.08
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 124665213) is 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is SOULARXRKTWCOE-CVKSISIWSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-3-33-25-14-20(11-12-24(25)34-18-23-10-5-4-9-22(23)16-29)15-26-27(31)30(28(32)35-26)17-21-8-6-7-19(2)13-21/h4-15H,3,17-18H2,1-2H3/b26-15+.

What are the key properties of 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 484.58 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 124665213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).