2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide

C26H21F2N3O3S — CID 4038079

About 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide

2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide (PubChem CID 4038079) has the molecular formula C26H21F2N3O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 4038079
• Molecular Formula: C26H21F2N3O3S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C=C2S/C(=N\Cc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H21F2N3O3S/c1-34-22-12-10-21(11-13-22)30-24(32)14-23-25(33)31(16-18-4-8-20(28)9-5-18)26(35-23)29-15-17-2-6-19(27)7-3-17/h2-14H,15-16H2,1H3,(H,30,32)/b23-14?,29-26-
• InChIKey: PGDBTIBLJGUDCE-OIGNSQSESA-N
• XLogP: 5.13
• TPSA: 71.00 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	493.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide (CID 4038079) is 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C=C2S/C(=N\Cc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)cc1.

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

The InChIKey is PGDBTIBLJGUDCE-OIGNSQSESA-N. The full InChI is InChI=1S/C26H21F2N3O3S/c1-34-22-12-10-21(11-13-22)30-24(32)14-23-25(33)31(16-18-4-8-20(28)9-5-18)26(35-23)29-15-17-2-6-19(27)7-3-17/h2-14H,15-16H2,1H3,(H,30,32)/b23-14?,29-26-.

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

2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide has a molecular weight of 493.54 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4038079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).