2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide

C29H20BrN3O2S — CID 4978216

About 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide

2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide (PubChem CID 4978216) has the molecular formula C29H20BrN3O2S and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide
• PubChem CID: 4978216
• Molecular Formula: C29H20BrN3O2S
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.05
• IUPAC Name: 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide
• SMILES: N#CC(C(=O)Nc1cccc2ccccc12)=C1SC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C29H20BrN3O2S/c30-21-15-13-19(14-16-21)17-26-28(35)33(22-9-2-1-3-10-22)29(36-26)24(18-31)27(34)32-25-12-6-8-20-7-4-5-11-23(20)25/h1-16,26H,17H2,(H,32,34)
• InChIKey: PDZPBACEAPVEKE-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	6.67
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-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide (CID 4978216) is 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide is N#CC(C(=O)Nc1cccc2ccccc12)=C1SC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1.

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

The InChIKey is PDZPBACEAPVEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrN3O2S/c30-21-15-13-19(14-16-21)17-26-28(35)33(22-9-2-1-3-10-22)29(36-26)24(18-31)27(34)32-25-12-6-8-20-7-4-5-11-23(20)25/h1-16,26H,17H2,(H,32,34).

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

2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide has a molecular weight of 554.47 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 4978216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).