2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C21H14Br2N2O3S — CID 126181286

About 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126181286) has the molecular formula C21H14Br2N2O3S and a molecular weight of 534.23 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126181286
• Molecular Formula: C21H14Br2N2O3S
• Molecular Weight: 534.23 g/mol
• Exact Mass: 531.91
• IUPAC Name: 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br
• InChI: InChI=1S/C21H14Br2N2O3S/c1-2-7-28-19-16(22)8-13(9-17(19)23)10-18-20(26)25(21(27)29-18)12-15-6-4-3-5-14(15)11-24/h2-6,8-10H,1,7,12H2/b18-10-
• InChIKey: XTIIHPSYDJTLIA-ZDLGFXPLSA-N
• XLogP: 5.88
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.23
LogP ≤ 5	5.88
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': 'isolated_alkene', '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-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126181286) is 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br.

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

The InChIKey is XTIIHPSYDJTLIA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H14Br2N2O3S/c1-2-7-28-19-16(22)8-13(9-17(19)23)10-18-20(26)25(21(27)29-18)12-15-6-4-3-5-14(15)11-24/h2-6,8-10H,1,7,12H2/b18-10-.

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

2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 534.23 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126181286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).