2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C26H18Cl2N2O3S — CID 126178509

About 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126178509) has the molecular formula C26H18Cl2N2O3S and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126178509
• Molecular Formula: C26H18Cl2N2O3S
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.04
• IUPAC Name: 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C26H18Cl2N2O3S/c1-16-6-8-17(9-7-16)15-33-24-21(27)10-18(11-22(24)28)12-23-25(31)30(26(32)34-23)14-20-5-3-2-4-19(20)13-29/h2-12H,14-15H2,1H3/b23-12+
• InChIKey: DPHRVGOZIHFYDX-FSJBWODESA-N
• XLogP: 6.99
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126178509) is 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)cc2Cl)cc1.

What is the InChIKey of 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is DPHRVGOZIHFYDX-FSJBWODESA-N. The full InChI is InChI=1S/C26H18Cl2N2O3S/c1-16-6-8-17(9-7-16)15-33-24-21(27)10-18(11-22(24)28)12-23-25(31)30(26(32)34-23)14-20-5-3-2-4-19(20)13-29/h2-12H,14-15H2,1H3/b23-12+.

What are the key properties of 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 509.41 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126178509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).