4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C26H19BrN2O3S2 — CID 126335028

About 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126335028) has the molecular formula C26H19BrN2O3S2 and a molecular weight of 551.49 g/mol. Its IUPAC name is 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126335028
• Molecular Formula: C26H19BrN2O3S2
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.00
• IUPAC Name: 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1
• InChI: InChI=1S/C26H19BrN2O3S2/c1-16-3-9-20(10-4-16)29-25(30)23(34-26(29)33)13-19-11-21(27)24(22(12-19)31-2)32-15-18-7-5-17(14-28)6-8-18/h3-13H,15H2,1-2H3/b23-13-
• InChIKey: BUGBPCKACWPPAR-QRVIBDJDSA-N
• XLogP: 6.62
• TPSA: 62.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126335028) is 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1.

What is the InChIKey of 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is BUGBPCKACWPPAR-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H19BrN2O3S2/c1-16-3-9-20(10-4-16)29-25(30)23(34-26(29)33)13-19-11-21(27)24(22(12-19)31-2)32-15-18-7-5-17(14-28)6-8-18/h3-13H,15H2,1-2H3/b23-13-.

What are the key properties of 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 551.49 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-6-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126335028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).