2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C26H20BrN3O3S — CID 137080102

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

2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 137080102) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 137080102
• Molecular Formula: C26H20BrN3O3S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.04
• IUPAC Name: 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C26H20BrN3O3S/c1-16-7-9-20(10-8-16)29-26-30-25(31)24(34-26)12-19-11-22(32-2)23(13-21(19)27)33-15-18-6-4-3-5-17(18)14-28/h3-13H,15H2,1-2H3,(H,29,30,31)/b24-12+
• InChIKey: JBNLVQIJKWDRKV-WYMPLXKRSA-N
• XLogP: 6.11
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 137080102) is 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(Br)cc1OCc1ccccc1C#N.

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

The InChIKey is JBNLVQIJKWDRKV-WYMPLXKRSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-16-7-9-20(10-8-16)29-26-30-25(31)24(34-26)12-19-11-22(32-2)23(13-21(19)27)33-15-18-6-4-3-5-17(18)14-28/h3-13H,15H2,1-2H3,(H,29,30,31)/b24-12+.

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

2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 534.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 137080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).