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

C28H21BrClN3O5S — CID 126249945

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

2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126249945) has the molecular formula C28H21BrClN3O5S and a molecular weight of 626.92 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126249945
• Molecular Formula: C28H21BrClN3O5S
• Molecular Weight: 626.92 g/mol
• Exact Mass: 625.01
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C28H21BrClN3O5S/c1-2-37-23-12-17(11-20(29)26(23)38-16-19-8-4-3-7-18(19)14-31)13-24-27(35)33(28(36)39-24)15-25(34)32-22-10-6-5-9-21(22)30/h3-13H,2,15-16H2,1H3,(H,32,34)/b24-13+
• InChIKey: YFFFIQOJCQLNGF-ZMOGYAJESA-N
• XLogP: 6.63
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.92
LogP ≤ 5	6.63
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-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126249945) is 2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccccc1C#N.

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

The InChIKey is YFFFIQOJCQLNGF-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H21BrClN3O5S/c1-2-37-23-12-17(11-20(29)26(23)38-16-19-8-4-3-7-18(19)14-31)13-24-27(35)33(28(36)39-24)15-25(34)32-22-10-6-5-9-21(22)30/h3-13H,2,15-16H2,1H3,(H,32,34)/b24-13+.

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

2-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 626.92 g/mol, XLogP of 6.63, 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-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126249945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).