2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile

C27H23N3O3S — CID 137020948

About 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 137020948) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 137020948
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-3-18-8-11-22(12-9-18)29-27-30-26(31)25(34-27)15-19-10-13-23(24(14-19)32-2)33-17-21-7-5-4-6-20(21)16-28/h4-15H,3,17H2,1-2H3,(H,29,30,31)/b25-15-
• InChIKey: UGMIPVFXQNTICV-MYYYXRDXSA-N
• XLogP: 5.60
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 137020948) is 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1.

What is the InChIKey of 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is UGMIPVFXQNTICV-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-3-18-8-11-22(12-9-18)29-27-30-26(31)25(34-27)15-19-10-13-23(24(14-19)32-2)33-17-21-7-5-4-6-20(21)16-28/h4-15H,3,17H2,1-2H3,(H,29,30,31)/b25-15-.

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

2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 469.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 137020948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).