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

C22H21BrN2O5S — CID 126160396

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

2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126160396) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126160396
• Molecular Formula: C22H21BrN2O5S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Br)c1OC
• InChI: InChI=1S/C22H21BrN2O5S/c1-12-5-6-15(7-13(12)2)24-19(26)11-25-21(27)18(31-22(25)28)10-14-8-16(23)20(30-4)17(9-14)29-3/h5-10H,11H2,1-4H3,(H,24,26)/b18-10+
• InChIKey: FVDOBUWVPZZAJU-VCHYOVAHSA-N
• XLogP: 4.76
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 126160396) is 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Br)c1OC.

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

The InChIKey is FVDOBUWVPZZAJU-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-12-5-6-15(7-13(12)2)24-19(26)11-25-21(27)18(31-22(25)28)10-14-8-16(23)20(30-4)17(9-14)29-3/h5-10H,11H2,1-4H3,(H,24,26)/b18-10+.

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

2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 505.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126160396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).