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

C28H24FN3O3S — CID 18875880

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (PubChem CID 18875880) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• PubChem CID: 18875880
• Molecular Formula: C28H24FN3O3S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.15
• IUPAC Name: (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H24FN3O3S/c1-3-35-23-14-12-22(13-15-23)32-27(34)25(16-19-6-8-20(29)9-7-19)36-28(32)24(17-30)26(33)31-21-10-4-18(2)5-11-21/h4-15,25H,3,16H2,1-2H3,(H,31,33)/b28-24-
• InChIKey: HWWHPXDMVOTKRS-COOPMVRXSA-N
• XLogP: 5.60
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.60
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-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (CID 18875880) is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is CCOc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1.

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

The InChIKey is HWWHPXDMVOTKRS-COOPMVRXSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c1-3-35-23-14-12-22(13-15-23)32-27(34)25(16-19-6-8-20(29)9-7-19)36-28(32)24(17-30)26(33)31-21-10-4-18(2)5-11-21/h4-15,25H,3,16H2,1-2H3,(H,31,33)/b28-24-.

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide has a molecular weight of 501.58 g/mol, XLogP of 5.60, 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-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 18875880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).