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

C27H22FN3O3S — CID 18875534

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (PubChem CID 18875534) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
• PubChem CID: 18875534
• Molecular Formula: C27H22FN3O3S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.14
• IUPAC Name: (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
• SMILES: CCOc1ccc(N2C(=O)C(Cc3ccccc3F)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C27H22FN3O3S/c1-2-34-21-14-12-20(13-15-21)31-26(33)24(16-18-8-6-7-11-23(18)28)35-27(31)22(17-29)25(32)30-19-9-4-3-5-10-19/h3-15,24H,2,16H2,1H3,(H,30,32)/b27-22-
• InChIKey: FZCVPJZFTGHQGR-QYQHSDTDSA-N
• XLogP: 5.29
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.29
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-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?

The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (CID 18875534) is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is CCOc1ccc(N2C(=O)C(Cc3ccccc3F)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1.

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

The InChIKey is FZCVPJZFTGHQGR-QYQHSDTDSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-2-34-21-14-12-20(13-15-21)31-26(33)24(16-18-8-6-7-11-23(18)28)35-27(31)22(17-29)25(32)30-19-9-4-3-5-10-19/h3-15,24H,2,16H2,1H3,(H,30,32)/b27-22-.

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide has a molecular weight of 487.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is sourced from PubChem (CID 18875534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).