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

C32H24N4O3S — CID 126178228

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

2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126178228) has the molecular formula C32H24N4O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126178228
• Molecular Formula: C32H24N4O3S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
• InChI: InChI=1S/C32H24N4O3S/c1-21-15-27(16-30-31(37)35(32(38)40-30)19-25-9-5-3-7-23(25)17-33)22(2)36(21)28-11-13-29(14-12-28)39-20-26-10-6-4-8-24(26)18-34/h3-16H,19-20H2,1-2H3/b30-16+
• InChIKey: FHAYIOQICCWMLI-OKCVXOCRSA-N
• XLogP: 6.65
• TPSA: 99.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126178228) is 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1.

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

The InChIKey is FHAYIOQICCWMLI-OKCVXOCRSA-N. The full InChI is InChI=1S/C32H24N4O3S/c1-21-15-27(16-30-31(37)35(32(38)40-30)19-25-9-5-3-7-23(25)17-33)22(2)36(21)28-11-13-29(14-12-28)39-20-26-10-6-4-8-24(26)18-34/h3-16H,19-20H2,1-2H3/b30-16+.

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

2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 544.64 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126178228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).