2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C29H26BrN3O4S — CID 126252074

About 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126252074) has the molecular formula C29H26BrN3O4S and a molecular weight of 592.52 g/mol. Its IUPAC name is 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126252074
• Molecular Formula: C29H26BrN3O4S
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.08
• IUPAC Name: 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C29H26BrN3O4S/c1-4-33-28(34)26(38-29(33)32-22-10-12-23(35-3)13-11-22)16-19-14-24(30)27(25(15-19)36-5-2)37-18-21-9-7-6-8-20(21)17-31/h6-16H,4-5,18H2,1-3H3/b26-16+,32-29-
• InChIKey: ANJJYCMHXHMYKM-WZDACRMJSA-N
• XLogP: 6.93
• TPSA: 84.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126252074) is 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc(Br)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is ANJJYCMHXHMYKM-WZDACRMJSA-N. The full InChI is InChI=1S/C29H26BrN3O4S/c1-4-33-28(34)26(38-29(33)32-22-10-12-23(35-3)13-11-22)16-19-14-24(30)27(25(15-19)36-5-2)37-18-21-9-7-6-8-20(21)17-31/h6-16H,4-5,18H2,1-3H3/b26-16+,32-29-.

What are the key properties of 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 592.52 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-6-ethoxy-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126252074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).