2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile

C25H16Cl2N2O3S2 — CID 126357167

About 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126357167) has the molecular formula C25H16Cl2N2O3S2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126357167
• Molecular Formula: C25H16Cl2N2O3S2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 526.00
• IUPAC Name: 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C25H16Cl2N2O3S2/c1-31-22-10-15(6-9-21(22)32-14-17-5-3-2-4-16(17)13-28)11-23-24(30)29(25(33)34-23)18-7-8-19(26)20(27)12-18/h2-12H,14H2,1H3/b23-11+
• InChIKey: URBKVVPWFWSFFD-FOKLQQMPSA-N
• XLogP: 6.86
• 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	527.45
LogP ≤ 5	6.86
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 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 126357167) is 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is URBKVVPWFWSFFD-FOKLQQMPSA-N. The full InChI is InChI=1S/C25H16Cl2N2O3S2/c1-31-22-10-15(6-9-21(22)32-14-17-5-3-2-4-16(17)13-28)11-23-24(30)29(25(33)34-23)18-7-8-19(26)20(27)12-18/h2-12H,14H2,1H3/b23-11+.

What are the key properties of 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 527.45 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126357167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).