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

C27H24BrN3O5S — CID 126281341

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

2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126281341) has the molecular formula C27H24BrN3O5S and a molecular weight of 582.48 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126281341
• Molecular Formula: C27H24BrN3O5S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.06
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(Br)c1OCc1ccccn1
• InChI: InChI=1S/C27H24BrN3O5S/c1-16-7-6-9-21(17(16)2)30-24(32)14-31-26(33)23(37-27(31)34)13-18-11-20(28)25(22(12-18)35-3)36-15-19-8-4-5-10-29-19/h4-13H,14-15H2,1-3H3,(H,30,32)/b23-13+
• InChIKey: ZIMCHMXRSFZJEE-YDZHTSKRSA-N
• XLogP: 5.72
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	5.72
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-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126281341) is 2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(Br)c1OCc1ccccn1.

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

The InChIKey is ZIMCHMXRSFZJEE-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H24BrN3O5S/c1-16-7-6-9-21(17(16)2)30-24(32)14-31-26(33)23(37-27(31)34)13-18-11-20(28)25(22(12-18)35-3)36-15-19-8-4-5-10-29-19/h4-13H,14-15H2,1-3H3,(H,30,32)/b23-13+.

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

2-[(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 582.48 g/mol, XLogP of 5.72, 8 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-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126281341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).