2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H23BrN2O5S2 — CID 126167746

About 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126167746) has the molecular formula C23H23BrN2O5S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126167746
• Molecular Formula: C23H23BrN2O5S2
• Molecular Weight: 551.48 g/mol
• Exact Mass: 550.02
• IUPAC Name: 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(Br)c1OCC
• InChI: InChI=1S/C23H23BrN2O5S2/c1-4-30-18-10-14(9-17(24)21(18)31-5-2)11-19-22(28)26(23(29)33-19)13-20(27)25-15-7-6-8-16(12-15)32-3/h6-12H,4-5,13H2,1-3H3,(H,25,27)/b19-11+
• InChIKey: XOJZAXRELLABHT-YBFXNURJSA-N
• XLogP: 5.64
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126167746) is 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(Br)c1OCC.

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

The InChIKey is XOJZAXRELLABHT-YBFXNURJSA-N. The full InChI is InChI=1S/C23H23BrN2O5S2/c1-4-30-18-10-14(9-17(24)21(18)31-5-2)11-19-22(28)26(23(29)33-19)13-20(27)25-15-7-6-8-16(12-15)32-3/h6-12H,4-5,13H2,1-3H3,(H,25,27)/b19-11+.

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

2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 551.48 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126167746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).