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

C25H15BrClIN2O3S — CID 126178186

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

2-[[(5E)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126178186) has the molecular formula C25H15BrClIN2O3S and a molecular weight of 665.73 g/mol. Its IUPAC name is 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)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-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126178186
• Molecular Formula: C25H15BrClIN2O3S
• Molecular Weight: 665.73 g/mol
• Exact Mass: 663.87
• IUPAC Name: 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(I)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C25H15BrClIN2O3S/c26-20-9-16(10-21(27)23(20)33-14-15-5-7-19(28)8-6-15)11-22-24(31)30(25(32)34-22)13-18-4-2-1-3-17(18)12-29/h1-11H,13-14H2/b22-11+
• InChIKey: DGGOAKMKIPRTLY-SSDVNMTOSA-N
• XLogP: 7.39
• 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	665.73
LogP ≤ 5	7.39
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': 'iodine', '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-[(4-iodophenyl)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-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126178186) is 2-[[(5E)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)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-[(4-iodophenyl)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-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(I)cc3)c(Br)c2)C1=O.

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

The InChIKey is DGGOAKMKIPRTLY-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H15BrClIN2O3S/c26-20-9-16(10-21(27)23(20)33-14-15-5-7-19(28)8-6-15)11-22-24(31)30(25(32)34-22)13-18-4-2-1-3-17(18)12-29/h1-11H,13-14H2/b22-11+.

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

2-[[(5E)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 665.73 g/mol, XLogP of 7.39, 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-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126178186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).