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

C23H21BrN2O4S — CID 126282631

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

2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126282631) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126282631
• Molecular Formula: C23H21BrN2O4S
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.04
• IUPAC Name: 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O
• InChI: InChI=1S/C23H21BrN2O4S/c1-4-10-30-19-9-8-17(24)11-16(19)12-20-22(28)26(23(29)31-20)13-21(27)25-18-7-5-6-14(2)15(18)3/h4-9,11-12H,1,10,13H2,2-3H3,(H,25,27)/b20-12+
• InChIKey: RORDKDXKGBEHPS-UDWIEESQSA-N
• XLogP: 5.31
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126282631) is 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O.

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

The InChIKey is RORDKDXKGBEHPS-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-4-10-30-19-9-8-17(24)11-16(19)12-20-22(28)26(23(29)31-20)13-21(27)25-18-7-5-6-14(2)15(18)3/h4-9,11-12H,1,10,13H2,2-3H3,(H,25,27)/b20-12+.

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

2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 501.40 g/mol, XLogP of 5.31, 7 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-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126282631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).