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

C27H21ClN2O3S2 — CID 126336181

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

2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126336181) has the molecular formula C27H21ClN2O3S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126336181
• Molecular Formula: C27H21ClN2O3S2
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.07
• IUPAC Name: 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H21ClN2O3S2/c1-16-8-9-22(17(2)10-16)30-26(31)24(35-27(30)34)13-18-11-21(28)25(23(12-18)32-3)33-15-20-7-5-4-6-19(20)14-29/h4-13H,15H2,1-3H3/b24-13+
• InChIKey: JDKNETPFISKDRI-ZMOGYAJESA-N
• XLogP: 6.82
• TPSA: 62.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	6.82
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-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126336181) is 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1OCc1ccccc1C#N.

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

The InChIKey is JDKNETPFISKDRI-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H21ClN2O3S2/c1-16-8-9-22(17(2)10-16)30-26(31)24(35-27(30)34)13-18-11-21(28)25(23(12-18)32-3)33-15-20-7-5-4-6-19(20)14-29/h4-13H,15H2,1-3H3/b24-13+.

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

2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 521.06 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126336181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).