(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

C27H23N3O3S — CID 18875527

About (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (PubChem CID 18875527) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• PubChem CID: 18875527
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• SMILES: CCOc1ccc(N2C(=O)C(Cc3ccccc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-2-33-22-15-13-21(14-16-22)30-26(32)24(17-19-9-5-3-6-10-19)34-27(30)23(18-28)25(31)29-20-11-7-4-8-12-20/h3-16,24H,2,17H2,1H3,(H,29,31)/b27-23-
• InChIKey: NWZPHIJJJMELBA-VYIQYICTSA-N
• XLogP: 5.15
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The IUPAC name of (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (CID 18875527) is (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

What is the SMILES notation for (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The canonical SMILES for (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is CCOc1ccc(N2C(=O)C(Cc3ccccc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1.

What is the InChIKey of (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The InChIKey is NWZPHIJJJMELBA-VYIQYICTSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-2-33-22-15-13-21(14-16-22)30-26(32)24(17-19-9-5-3-6-10-19)34-27(30)23(18-28)25(31)29-20-11-7-4-8-12-20/h3-16,24H,2,17H2,1H3,(H,29,31)/b27-23-.

What are the key properties of (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide has a molecular weight of 469.57 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is sourced from PubChem (CID 18875527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).