2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C28H22Br2ClN3O2S — CID 126085137

About 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126085137) has the molecular formula C28H22Br2ClN3O2S and a molecular weight of 659.83 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126085137
• Molecular Formula: C28H22Br2ClN3O2S
• Molecular Weight: 659.83 g/mol
• Exact Mass: 656.95
• IUPAC Name: 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: CC(C)CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22Br2ClN3O2S/c1-17(2)15-34-27(35)25(37-28(34)33-22-9-7-21(31)8-10-22)13-18-11-23(29)26(24(30)12-18)36-16-20-6-4-3-5-19(20)14-32/h3-13,17H,15-16H2,1-2H3/b25-13-,33-28+
• InChIKey: CYVBIYIFZUHCLR-LUVAXQEKSA-N
• XLogP: 8.58
• TPSA: 65.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
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-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126085137) is 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is CC(C)CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is CYVBIYIFZUHCLR-LUVAXQEKSA-N. The full InChI is InChI=1S/C28H22Br2ClN3O2S/c1-17(2)15-34-27(35)25(37-28(34)33-22-9-7-21(31)8-10-22)13-18-11-23(29)26(24(30)12-18)36-16-20-6-4-3-5-19(20)14-32/h3-13,17H,15-16H2,1-2H3/b25-13-,33-28+.

What are the key properties of 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 659.83 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dibromo-4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126085137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).