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

C26H20BrClN2O5S — CID 126237723

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

2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126237723) has the molecular formula C26H20BrClN2O5S and a molecular weight of 587.88 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126237723
• Molecular Formula: C26H20BrClN2O5S
• Molecular Weight: 587.88 g/mol
• Exact Mass: 586.00
• IUPAC Name: 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C26H20BrClN2O5S/c1-34-22-12-17(8-11-21(22)35-15-16-6-9-18(27)10-7-16)13-23-25(32)30(26(33)36-23)14-24(31)29-20-5-3-2-4-19(20)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-13+
• InChIKey: JQLQUMCGGBPRTN-YDZHTSKRSA-N
• XLogP: 6.37
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.88
LogP ≤ 5	6.37
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-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126237723) is 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is JQLQUMCGGBPRTN-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H20BrClN2O5S/c1-34-22-12-17(8-11-21(22)35-15-16-6-9-18(27)10-7-16)13-23-25(32)30(26(33)36-23)14-24(31)29-20-5-3-2-4-19(20)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-13+.

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

2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 587.88 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126237723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).