2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C18H9BrCl3N3O2S — CID 137107919

About 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 137107919) has the molecular formula C18H9BrCl3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
• PubChem CID: 137107919
• Molecular Formula: C18H9BrCl3N3O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 514.87
• IUPAC Name: 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
• SMILES: N#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br
• InChI: InChI=1S/C18H9BrCl3N3O2S/c19-10-6-9(7-12(21)16(10)27-5-4-23)8-14-17(26)25-18(28-14)24-13-3-1-2-11(20)15(13)22/h1-3,6-8H,5H2,(H,24,25,26)/b14-8-
• InChIKey: DXNWZGAHKQXIAN-ZSOIEALJSA-N
• XLogP: 6.20
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 137107919) is 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is N#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br.

What is the InChIKey of 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

The InChIKey is DXNWZGAHKQXIAN-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H9BrCl3N3O2S/c19-10-6-9(7-12(21)16(10)27-5-4-23)8-14-17(26)25-18(28-14)24-13-3-1-2-11(20)15(13)22/h1-3,6-8H,5H2,(H,24,25,26)/b14-8-.

What are the key properties of 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?

2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 517.62 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-chloro-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 137107919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).