2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C20H14Br2N2O4S — CID 126179909

About 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126179909) has the molecular formula C20H14Br2N2O4S and a molecular weight of 538.22 g/mol. Its IUPAC name is 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126179909
• Molecular Formula: C20H14Br2N2O4S
• Molecular Weight: 538.22 g/mol
• Exact Mass: 535.90
• IUPAC Name: 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C20H14Br2N2O4S/c1-2-28-14-7-13(16(21)17(22)18(14)25)8-15-19(26)24(20(27)29-15)10-12-6-4-3-5-11(12)9-23/h3-8,25H,2,10H2,1H3/b15-8+
• InChIKey: MZPSPAOCDOEULH-OVCLIPMQSA-N
• XLogP: 5.42
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.22
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126179909) is 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)c(Br)c1O.

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

The InChIKey is MZPSPAOCDOEULH-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H14Br2N2O4S/c1-2-28-14-7-13(16(21)17(22)18(14)25)8-15-19(26)24(20(27)29-15)10-12-6-4-3-5-11(12)9-23/h3-8,25H,2,10H2,1H3/b15-8+.

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

2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 538.22 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126179909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).