2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

C23H18F3N3O2S — CID 137186429

About 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 137186429) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
• PubChem CID: 137186429
• Molecular Formula: C23H18F3N3O2S
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2ccc(/C=N/N=C3NC(=O)C(Cc4cccc(C(F)(F)F)c4)S3)o2)cc1
• InChI: InChI=1S/C23H18F3N3O2S/c1-14-5-7-16(8-6-14)19-10-9-18(31-19)13-27-29-22-28-21(30)20(32-22)12-15-3-2-4-17(11-15)23(24,25)26/h2-11,13,20H,12H2,1H3,(H,28,29,30)/b27-13+
• InChIKey: XDFJIOJMWNITIB-UVHMKAGCSA-N
• XLogP: 5.44
• TPSA: 66.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (CID 137186429) is 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=N/N=C3NC(=O)C(Cc4cccc(C(F)(F)F)c4)S3)o2)cc1.

What is the InChIKey of 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?

The InChIKey is XDFJIOJMWNITIB-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-14-5-7-16(8-6-14)19-10-9-18(31-19)13-27-29-22-28-21(30)20(32-22)12-15-3-2-4-17(11-15)23(24,25)26/h2-11,13,20H,12H2,1H3,(H,28,29,30)/b27-13+.

What are the key properties of 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?

2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 457.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137186429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).