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

C25H16Cl2N2O3S — CID 126178813

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

2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126178813) has the molecular formula C25H16Cl2N2O3S and a molecular weight of 495.39 g/mol. Its IUPAC name is 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126178813
• Molecular Formula: C25H16Cl2N2O3S
• Molecular Weight: 495.39 g/mol
• Exact Mass: 494.03
• IUPAC Name: 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O
• InChI: InChI=1S/C25H16Cl2N2O3S/c26-20-10-9-16(11-21(20)27)15-32-22-8-4-3-5-17(22)12-23-24(30)29(25(31)33-23)14-19-7-2-1-6-18(19)13-28/h1-12H,14-15H2/b23-12+
• InChIKey: KHHZQFSLYXKICJ-FSJBWODESA-N
• XLogP: 6.68
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.39
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126178813) is 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O.

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

The InChIKey is KHHZQFSLYXKICJ-FSJBWODESA-N. The full InChI is InChI=1S/C25H16Cl2N2O3S/c26-20-10-9-16(11-21(20)27)15-32-22-8-4-3-5-17(22)12-23-24(30)29(25(31)33-23)14-19-7-2-1-6-18(19)13-28/h1-12H,14-15H2/b23-12+.

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

2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 495.39 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126178813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).