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

C26H20N2O3S3 — CID 126352528

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

2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126352528) has the molecular formula C26H20N2O3S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126352528
• Molecular Formula: C26H20N2O3S3
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.06
• IUPAC Name: 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C26H20N2O3S3/c1-30-23-12-17(10-11-22(23)31-16-19-7-4-3-6-18(19)15-27)13-24-25(29)28(26(32)34-24)20-8-5-9-21(14-20)33-2/h3-14H,16H2,1-2H3/b24-13-
• InChIKey: LSHCRQWLHILWLA-CFRMEGHHSA-N
• XLogP: 6.27
• TPSA: 62.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126352528) is 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)ccc1OCc1ccccc1C#N.

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

The InChIKey is LSHCRQWLHILWLA-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H20N2O3S3/c1-30-23-12-17(10-11-22(23)31-16-19-7-4-3-6-18(19)15-27)13-24-25(29)28(26(32)34-24)20-8-5-9-21(14-20)33-2/h3-14H,16H2,1-2H3/b24-13-.

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

2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 504.66 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126352528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).