2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C21H18Br2N2O5S — CID 126158542

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

2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126158542) has the molecular formula C21H18Br2N2O5S and a molecular weight of 570.26 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126158542
• Molecular Formula: C21H18Br2N2O5S
• Molecular Weight: 570.26 g/mol
• Exact Mass: 567.93
• IUPAC Name: 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)cc(Br)c3OC)C2=O)cc1
• InChI: InChI=1S/C21H18Br2N2O5S/c1-3-30-15-6-4-14(5-7-15)24-18(26)11-25-20(27)17(31-21(25)28)9-12-8-13(22)10-16(23)19(12)29-2/h4-10H,3,11H2,1-2H3,(H,24,26)/b17-9+
• InChIKey: JNOPGCXLKOPVJQ-RQZCQDPDSA-N
• XLogP: 5.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.26
LogP ≤ 5	5.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126158542) is 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)cc(Br)c3OC)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is JNOPGCXLKOPVJQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18Br2N2O5S/c1-3-30-15-6-4-14(5-7-15)24-18(26)11-25-20(27)17(31-21(25)28)9-12-8-13(22)10-16(23)19(12)29-2/h4-10H,3,11H2,1-2H3,(H,24,26)/b17-9+.

What are the key properties of 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 570.26 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126158542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).