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

C26H18BrFN2O4S — CID 126060766

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

2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126060766) has the molecular formula C26H18BrFN2O4S and a molecular weight of 553.41 g/mol. Its IUPAC name is 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126060766
• Molecular Formula: C26H18BrFN2O4S
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.02
• IUPAC Name: 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C26H18BrFN2O4S/c27-20-5-10-23(34-16-18-4-2-1-3-17(18)15-29)19(13-20)14-24-25(31)30(26(32)35-24)11-12-33-22-8-6-21(28)7-9-22/h1-10,13-14H,11-12,16H2/b24-14-
• InChIKey: FQJCCOOWNZURTP-OYKKKHCWSA-N
• XLogP: 6.15
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	6.15
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 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126060766) is 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O.

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

The InChIKey is FQJCCOOWNZURTP-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H18BrFN2O4S/c27-20-5-10-23(34-16-18-4-2-1-3-17(18)15-29)19(13-20)14-24-25(31)30(26(32)35-24)11-12-33-22-8-6-21(28)7-9-22/h1-10,13-14H,11-12,16H2/b24-14-.

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

2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 553.41 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126060766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).