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

C26H19IN2O3S2 — CID 126350218

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

2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126350218) has the molecular formula C26H19IN2O3S2 and a molecular weight of 598.49 g/mol. Its IUPAC name is 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126350218
• Molecular Formula: C26H19IN2O3S2
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.99
• IUPAC Name: 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H19IN2O3S2/c1-16-7-3-6-10-21(16)29-25(30)23(34-26(29)33)13-17-11-20(27)24(22(12-17)31-2)32-15-19-9-5-4-8-18(19)14-28/h3-13H,15H2,1-2H3/b23-13+
• InChIKey: IIDYYVNDZAEOLF-YDZHTSKRSA-N
• XLogP: 6.46
• 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	598.49
LogP ≤ 5	6.46
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': 'iodine', '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 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126350218) is 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccccc1C#N.

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

The InChIKey is IIDYYVNDZAEOLF-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H19IN2O3S2/c1-16-7-3-6-10-21(16)29-25(30)23(34-26(29)33)13-17-11-20(27)24(22(12-17)31-2)32-15-19-9-5-4-8-18(19)14-28/h3-13H,15H2,1-2H3/b23-13+.

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

2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 598.49 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126350218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).