2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C26H19BrN2O3S — CID 126013368

About 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126013368) has the molecular formula C26H19BrN2O3S and a molecular weight of 519.42 g/mol. Its IUPAC name is 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126013368
• Molecular Formula: C26H19BrN2O3S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.03
• IUPAC Name: 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O
• InChI: InChI=1S/C26H19BrN2O3S/c27-22-10-11-23(32-17-20-9-5-4-8-19(20)16-28)21(14-22)15-24-25(30)29(26(31)33-24)13-12-18-6-2-1-3-7-18/h1-11,14-15H,12-13,17H2/b24-15-
• InChIKey: LKBIKXVNCKEKDN-IWIPYMOSSA-N
• XLogP: 6.18
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126013368) is 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O.

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

The InChIKey is LKBIKXVNCKEKDN-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H19BrN2O3S/c27-22-10-11-23(32-17-20-9-5-4-8-19(20)16-28)21(14-22)15-24-25(30)29(26(31)33-24)13-12-18-6-2-1-3-7-18/h1-11,14-15H,12-13,17H2/b24-15-.

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

2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 519.42 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126013368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).