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

C26H19BrClFN2O5S — CID 126236084

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

2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126236084) has the molecular formula C26H19BrClFN2O5S and a molecular weight of 605.87 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126236084
• Molecular Formula: C26H19BrClFN2O5S
• Molecular Weight: 605.87 g/mol
• Exact Mass: 603.99
• IUPAC Name: 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-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)c(Br)cc1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H19BrClFN2O5S/c1-35-21-10-16(18(27)12-22(21)36-14-15-6-8-17(29)9-7-15)11-23-25(33)31(26(34)37-23)13-24(32)30-20-5-3-2-4-19(20)28/h2-12H,13-14H2,1H3,(H,30,32)/b23-11+
• InChIKey: ATOWMECFZISFSH-FOKLQQMPSA-N
• XLogP: 6.50
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.87
LogP ≤ 5	6.50
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-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126236084) is 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-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)c(Br)cc1OCc1ccc(F)cc1.

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

The InChIKey is ATOWMECFZISFSH-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H19BrClFN2O5S/c1-35-21-10-16(18(27)12-22(21)36-14-15-6-8-17(29)9-7-15)11-23-25(33)31(26(34)37-23)13-24(32)30-20-5-3-2-4-19(20)28/h2-12H,13-14H2,1H3,(H,30,32)/b23-11+.

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

2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 605.87 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126236084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).