(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide

C28H25N3O2S — CID 6914825

About (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide

(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (PubChem CID 6914825) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• PubChem CID: 6914825
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• SMILES: CCc1ccc(CC2S/C(=C(\C#N)C(=O)Nc3ccc(C)cc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C28H25N3O2S/c1-3-20-11-13-21(14-12-20)17-25-27(33)31(23-7-5-4-6-8-23)28(34-25)24(18-29)26(32)30-22-15-9-19(2)10-16-22/h4-16,25H,3,17H2,1-2H3,(H,30,32)/b28-24+
• InChIKey: JMBLBEHRINBHRG-ZZIIXHQDSA-N
• XLogP: 5.62
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

The IUPAC name of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (CID 6914825) is (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

The canonical SMILES for (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is CCc1ccc(CC2S/C(=C(\C#N)C(=O)Nc3ccc(C)cc3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

The InChIKey is JMBLBEHRINBHRG-ZZIIXHQDSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-3-20-11-13-21(14-12-20)17-25-27(33)31(23-7-5-4-6-8-23)28(34-25)24(18-29)26(32)30-22-15-9-19(2)10-16-22/h4-16,25H,3,17H2,1-2H3,(H,30,32)/b28-24+.

What are the key properties of (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide has a molecular weight of 467.59 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 6914825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).