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

C25H16ClIN2O3S2 — CID 50871306

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

2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 50871306) has the molecular formula C25H16ClIN2O3S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 50871306
• Molecular Formula: C25H16ClIN2O3S2
• Molecular Weight: 618.91 g/mol
• Exact Mass: 617.93
• IUPAC Name: 2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C25H16ClIN2O3S2/c1-31-21-10-15(9-20(27)23(21)32-14-17-6-3-2-5-16(17)13-28)11-22-24(30)29(25(33)34-22)19-8-4-7-18(26)12-19/h2-12H,14H2,1H3/b22-11+
• InChIKey: BHJRJOYQPLOBQZ-SSDVNMTOSA-N
• XLogP: 6.81
• 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	618.91
LogP ≤ 5	6.81
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-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 50871306) is 2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccccc1C#N.

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

The InChIKey is BHJRJOYQPLOBQZ-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H16ClIN2O3S2/c1-31-21-10-15(9-20(27)23(21)32-14-17-6-3-2-5-16(17)13-28)11-22-24(30)29(25(33)34-22)19-8-4-7-18(26)12-19/h2-12H,14H2,1H3/b22-11+.

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

2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 618.91 g/mol, XLogP of 6.81, 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-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 50871306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).