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

C26H19BrCl2N2O5S — CID 124663372

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

N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 124663372) has the molecular formula C26H19BrCl2N2O5S and a molecular weight of 622.32 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 124663372
• Molecular Formula: C26H19BrCl2N2O5S
• Molecular Weight: 622.32 g/mol
• Exact Mass: 619.96
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C26H19BrCl2N2O5S/c1-35-22-10-15(6-9-21(22)36-14-24(32)30-17-7-8-18(27)20(29)12-17)11-23-25(33)31(26(34)37-23)13-16-4-2-3-5-19(16)28/h2-12H,13-14H2,1H3,(H,30,32)/b23-11+
• InChIKey: DFRHPLKPOXUIIK-FOKLQQMPSA-N
• XLogP: 7.02
• 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	622.32
LogP ≤ 5	7.02
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 N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 124663372) is N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1.

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

The InChIKey is DFRHPLKPOXUIIK-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H19BrCl2N2O5S/c1-35-22-10-15(6-9-21(22)36-14-24(32)30-17-7-8-18(27)20(29)12-17)11-23-25(33)31(26(34)37-23)13-16-4-2-3-5-19(16)28/h2-12H,13-14H2,1H3,(H,30,32)/b23-11+.

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

N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 622.32 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 124663372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).