2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C22H18Br2N2O5S — CID 126257064

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

2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126257064) has the molecular formula C22H18Br2N2O5S and a molecular weight of 582.27 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]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126257064
• Molecular Formula: C22H18Br2N2O5S
• Molecular Weight: 582.27 g/mol
• Exact Mass: 579.93
• IUPAC Name: 2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Br
• InChI: InChI=1S/C22H18Br2N2O5S/c1-3-8-31-20-16(23)9-13(10-17(20)24)11-18-21(28)26(22(29)32-18)12-19(27)25-14-4-6-15(30-2)7-5-14/h3-7,9-11H,1,8,12H2,2H3,(H,25,27)/b18-11-
• InChIKey: OQOFDDYGIQHVPL-WQRHYEAKSA-N
• XLogP: 5.46
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.27
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126257064) is 2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)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]-N-(4-methoxyphenyl)acetamide?

The InChIKey is OQOFDDYGIQHVPL-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H18Br2N2O5S/c1-3-8-31-20-16(23)9-13(10-17(20)24)11-18-21(28)26(22(29)32-18)12-19(27)25-14-4-6-15(30-2)7-5-14/h3-7,9-11H,1,8,12H2,2H3,(H,25,27)/b18-11-.

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]-N-(4-methoxyphenyl)acetamide?

2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 582.27 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126257064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).