2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C26H20BrClN2O5S — CID 126239863

About 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126239863) has the molecular formula C26H20BrClN2O5S and a molecular weight of 587.88 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126239863
• Molecular Formula: C26H20BrClN2O5S
• Molecular Weight: 587.88 g/mol
• Exact Mass: 586.00
• IUPAC Name: 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H20BrClN2O5S/c1-34-21-11-17(20(27)13-22(21)35-15-24(31)29-19-5-3-2-4-6-19)12-23-25(32)30(26(33)36-23)14-16-7-9-18(28)10-8-16/h2-13H,14-15H2,1H3,(H,29,31)/b23-12+
• InChIKey: LTICRSZWUWIUQA-FSJBWODESA-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-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 126239863) is 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

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

What are the key properties of 2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide 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-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126239863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).