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

C25H16BrClN2O3S — CID 126181843

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

2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126181843) has the molecular formula C25H16BrClN2O3S and a molecular weight of 539.84 g/mol. Its IUPAC name is 2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126181843
• Molecular Formula: C25H16BrClN2O3S
• Molecular Weight: 539.84 g/mol
• Exact Mass: 537.98
• IUPAC Name: 2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O
• InChI: InChI=1S/C25H16BrClN2O3S/c26-20-10-17(11-21(27)23(20)32-15-16-6-2-1-3-7-16)12-22-24(30)29(25(31)33-22)14-19-9-5-4-8-18(19)13-28/h1-12H,14-15H2/b22-12+
• InChIKey: ZTCQZIPINBYTGY-WSDLNYQXSA-N
• XLogP: 6.79
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	6.79
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-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126181843) is 2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O.

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

The InChIKey is ZTCQZIPINBYTGY-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H16BrClN2O3S/c26-20-10-17(11-21(27)23(20)32-15-16-6-2-1-3-7-16)12-22-24(30)29(25(31)33-22)14-19-9-5-4-8-18(19)13-28/h1-12H,14-15H2/b22-12+.

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

2-[[(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 539.84 g/mol, XLogP of 6.79, 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-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126181843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).