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

C22H18BrClN2O5S — CID 126253645

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

2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126253645) has the molecular formula C22H18BrClN2O5S and a molecular weight of 537.82 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126253645
• Molecular Formula: C22H18BrClN2O5S
• Molecular Weight: 537.82 g/mol
• Exact Mass: 535.98
• IUPAC Name: 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C22H18BrClN2O5S/c1-3-8-31-20-14(23)9-13(10-17(20)30-2)11-18-21(28)26(22(29)32-18)12-19(27)25-16-7-5-4-6-15(16)24/h3-7,9-11H,1,8,12H2,2H3,(H,25,27)/b18-11+
• InChIKey: HMDLVMXBUXSIFD-WOJGMQOQSA-N
• XLogP: 5.35
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.82
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126253645) is 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC.

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

The InChIKey is HMDLVMXBUXSIFD-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H18BrClN2O5S/c1-3-8-31-20-14(23)9-13(10-17(20)30-2)11-18-21(28)26(22(29)32-18)12-19(27)25-16-7-5-4-6-15(16)24/h3-7,9-11H,1,8,12H2,2H3,(H,25,27)/b18-11+.

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

2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 537.82 g/mol, XLogP of 5.35, 8 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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126253645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).