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

C26H19BrClN3O2S — CID 71967073

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

2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (PubChem CID 71967073) has the molecular formula C26H19BrClN3O2S and a molecular weight of 552.88 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
• PubChem CID: 71967073
• Molecular Formula: C26H19BrClN3O2S
• Molecular Weight: 552.88 g/mol
• Exact Mass: 551.01
• IUPAC Name: 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C(C#N)=C2SC(Cc3cccc(Cl)c3)C(=O)N2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H19BrClN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-18(27)8-12-21)25(33)23(34-26)14-17-3-2-4-19(28)13-17/h2-13,23H,14H2,1H3,(H,30,32)
• InChIKey: XBVJJXRSUSFIEQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.88
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (CID 71967073) is 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

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

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

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

The InChIKey is XBVJJXRSUSFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-18(27)8-12-21)25(33)23(34-26)14-17-3-2-4-19(28)13-17/h2-13,23H,14H2,1H3,(H,30,32).

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

2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide has a molecular weight of 552.88 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 71967073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).