2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C24H19BrN2O4S — CID 126356107

About 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126356107) has the molecular formula C24H19BrN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126356107
• Molecular Formula: C24H19BrN2O4S
• Molecular Weight: 511.40 g/mol
• Exact Mass: 510.02
• IUPAC Name: 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C24H19BrN2O4S/c1-2-31-20-11-10-17(25)12-16(20)13-21-23(29)27(24(30)32-21)14-22(28)26-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,2,14H2,1H3,(H,26,28)/b21-13+
• InChIKey: XYISZLAAUUULFE-FYJGNVAPSA-N
• XLogP: 5.68
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126356107) is 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O.

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

The InChIKey is XYISZLAAUUULFE-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H19BrN2O4S/c1-2-31-20-11-10-17(25)12-16(20)13-21-23(29)27(24(30)32-21)14-22(28)26-19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,2,14H2,1H3,(H,26,28)/b21-13+.

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

2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 511.40 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126356107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).