4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

C26H18BrClN2O4S — CID 124663504

About 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 124663504) has the molecular formula C26H18BrClN2O4S and a molecular weight of 569.86 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 124663504
• Molecular Formula: C26H18BrClN2O4S
• Molecular Weight: 569.86 g/mol
• Exact Mass: 567.99
• IUPAC Name: 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccc(C#N)cc1
• InChI: InChI=1S/C26H18BrClN2O4S/c1-33-22-11-18(10-20(27)24(22)34-15-17-8-6-16(13-29)7-9-17)12-23-25(31)30(26(32)35-23)14-19-4-2-3-5-21(19)28/h2-12H,14-15H2,1H3/b23-12+
• InChIKey: AMQYDQWEWZCHPD-FSJBWODESA-N
• XLogP: 6.80
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
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 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 124663504) is 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccc(C#N)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is AMQYDQWEWZCHPD-FSJBWODESA-N. The full InChI is InChI=1S/C26H18BrClN2O4S/c1-33-22-11-18(10-20(27)24(22)34-15-17-8-6-16(13-29)7-9-17)12-23-25(31)30(26(32)35-23)14-19-4-2-3-5-21(19)28/h2-12H,14-15H2,1H3/b23-12+.

What are the key properties of 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 569.86 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 124663504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).