2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C24H19Br2N3O5S — CID 126135318

About 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126135318) has the molecular formula C24H19Br2N3O5S and a molecular weight of 621.31 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126135318
• Molecular Formula: C24H19Br2N3O5S
• Molecular Weight: 621.31 g/mol
• Exact Mass: 618.94
• IUPAC Name: 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br
• InChI: InChI=1S/C24H19Br2N3O5S/c25-18-9-15(10-19(26)22(18)34-14-17-4-2-1-3-16(17)12-27)11-20-23(31)29(24(32)35-20)13-21(30)28-5-7-33-8-6-28/h1-4,9-11H,5-8,13-14H2/b20-11+
• InChIKey: QIBPXDKLHNSPTO-RGVLZGJSSA-N
• XLogP: 4.56
• TPSA: 99.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.31
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126135318) is 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br.

What is the InChIKey of 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is QIBPXDKLHNSPTO-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H19Br2N3O5S/c25-18-9-15(10-19(26)22(18)34-14-17-4-2-1-3-16(17)12-27)11-20-23(31)29(24(32)35-20)13-21(30)28-5-7-33-8-6-28/h1-4,9-11H,5-8,13-14H2/b20-11+.

What are the key properties of 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 621.31 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126135318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).