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

C24H20BrN3O5S — CID 1232068

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

2-[[4-bromo-2-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 1232068) has the molecular formula C24H20BrN3O5S and a molecular weight of 542.41 g/mol. Its IUPAC name is 2-[[4-bromo-2-[(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-[[4-bromo-2-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 1232068
• Molecular Formula: C24H20BrN3O5S
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.03
• IUPAC Name: 2-[[4-bromo-2-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O
• InChI: InChI=1S/C24H20BrN3O5S/c25-19-5-6-20(33-15-17-4-2-1-3-16(17)13-26)18(11-19)12-21-23(30)28(24(31)34-21)14-22(29)27-7-9-32-10-8-27/h1-6,11-12H,7-10,14-15H2/b21-12+
• InChIKey: JUHWXZAXOFWDLT-CIAFOILYSA-N
• XLogP: 3.79
• TPSA: 99.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[4-bromo-2-[(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-[[4-bromo-2-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 1232068) is 2-[[4-bromo-2-[(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-[[4-bromo-2-[(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-[[4-bromo-2-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O.

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

The InChIKey is JUHWXZAXOFWDLT-CIAFOILYSA-N. The full InChI is InChI=1S/C24H20BrN3O5S/c25-19-5-6-20(33-15-17-4-2-1-3-16(17)13-26)18(11-19)12-21-23(30)28(24(31)34-21)14-22(29)27-7-9-32-10-8-27/h1-6,11-12H,7-10,14-15H2/b21-12+.

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

2-[[4-bromo-2-[(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 542.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[(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 1232068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).