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

C26H19FN4O4S — CID 3459232

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

2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (PubChem CID 3459232) has the molecular formula C26H19FN4O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• PubChem CID: 3459232
• Molecular Formula: C26H19FN4O4S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.11
• IUPAC Name: 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C(C#N)=C2SC(Cc3cccc([N+](=O)[O-])c3)C(=O)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H19FN4O4S/c1-16-5-9-19(10-6-16)29-24(32)22(15-28)26-30(20-11-7-18(27)8-12-20)25(33)23(36-26)14-17-3-2-4-21(13-17)31(34)35/h2-13,23H,14H2,1H3,(H,29,32)
• InChIKey: UNHYASKLQJXFGV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide (CID 3459232) is 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C(C#N)=C2SC(Cc3cccc([N+](=O)[O-])c3)C(=O)N2c2ccc(F)cc2)cc1.

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

The InChIKey is UNHYASKLQJXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S/c1-16-5-9-19(10-6-16)29-24(32)22(15-28)26-30(20-11-7-18(27)8-12-20)25(33)23(36-26)14-17-3-2-4-21(13-17)31(34)35/h2-13,23H,14H2,1H3,(H,29,32).

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

2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide has a molecular weight of 502.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3459232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).