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

C26H15BrClN3O3S — CID 126173721

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

2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126173721) has the molecular formula C26H15BrClN3O3S and a molecular weight of 564.85 g/mol. Its IUPAC name is 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126173721
• Molecular Formula: C26H15BrClN3O3S
• Molecular Weight: 564.85 g/mol
• Exact Mass: 562.97
• IUPAC Name: 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br
• InChI: InChI=1S/C26H15BrClN3O3S/c27-21-9-16(10-22(28)24(21)34-15-20-8-4-2-6-18(20)13-30)11-23-25(32)31(26(33)35-23)14-19-7-3-1-5-17(19)12-29/h1-11H,14-15H2/b23-11+
• InChIKey: LBGWHEYCGKZSSR-FOKLQQMPSA-N
• XLogP: 6.66
• TPSA: 94.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126173721) is 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br.

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

The InChIKey is LBGWHEYCGKZSSR-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H15BrClN3O3S/c27-21-9-16(10-22(28)24(21)34-15-20-8-4-2-6-18(20)13-30)11-23-25(32)31(26(33)35-23)14-19-7-3-1-5-17(19)12-29/h1-11H,14-15H2/b23-11+.

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

2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 564.85 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126173721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).