2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C24H14BrCl2N3O2S — CID 136715234

About 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 136715234) has the molecular formula C24H14BrCl2N3O2S and a molecular weight of 559.27 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 136715234
• Molecular Formula: C24H14BrCl2N3O2S
• Molecular Weight: 559.27 g/mol
• Exact Mass: 556.94
• IUPAC Name: 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br
• InChI: InChI=1S/C24H14BrCl2N3O2S/c25-17-10-14(8-9-20(17)32-13-16-5-2-1-4-15(16)12-28)11-21-23(31)30-24(33-21)29-19-7-3-6-18(26)22(19)27/h1-11H,13H2,(H,29,30,31)/b21-11-
• InChIKey: IWACFBNFVOQVJN-NHDPSOOVSA-N
• XLogP: 7.10
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.27
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 136715234) is 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br.

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

The InChIKey is IWACFBNFVOQVJN-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H14BrCl2N3O2S/c25-17-10-14(8-9-20(17)32-13-16-5-2-1-4-15(16)12-28)11-21-23(31)30-24(33-21)29-19-7-3-6-18(26)22(19)27/h1-11H,13H2,(H,29,30,31)/b21-11-.

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

2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 559.27 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 136715234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).