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

C27H20BrCl3N2O5S — CID 126276825

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

2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 126276825) has the molecular formula C27H20BrCl3N2O5S and a molecular weight of 670.80 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• PubChem CID: 126276825
• Molecular Formula: C27H20BrCl3N2O5S
• Molecular Weight: 670.80 g/mol
• Exact Mass: 667.93
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H20BrCl3N2O5S/c1-14-3-5-18(30)11-21(14)32-24(34)12-33-26(35)23(39-27(33)36)9-15-7-19(28)25(22(8-15)37-2)38-13-16-4-6-17(29)10-20(16)31/h3-11H,12-13H2,1-2H3,(H,32,34)/b23-9+
• InChIKey: GTAYCRZZXQERPH-NUGSKGIGSA-N
• XLogP: 7.98
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	7.98
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-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (CID 126276825) is 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is GTAYCRZZXQERPH-NUGSKGIGSA-N. The full InChI is InChI=1S/C27H20BrCl3N2O5S/c1-14-3-5-18(30)11-21(14)32-24(34)12-33-26(35)23(39-27(33)36)9-15-7-19(28)25(22(8-15)37-2)38-13-16-4-6-17(29)10-20(16)31/h3-11H,12-13H2,1-2H3,(H,32,34)/b23-9+.

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

2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 670.80 g/mol, XLogP of 7.98, 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-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 126276825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).