2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C28H23N3O3S — CID 126347701

About 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126347701) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126347701
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C28H23N3O3S/c1-18-15-21(19(2)31(18)22-11-4-3-5-12-22)16-25-27(33)30(28(34)35-25)17-26(32)29-24-14-8-10-20-9-6-7-13-23(20)24/h3-16H,17H2,1-2H3,(H,29,32)/b25-16+
• InChIKey: FEGAIVDRYKNQHW-PCLIKHOPSA-N
• XLogP: 5.92
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126347701) is 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)c(C)n1-c1ccccc1.

What is the InChIKey of 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is FEGAIVDRYKNQHW-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-18-15-21(19(2)31(18)22-11-4-3-5-12-22)16-25-27(33)30(28(34)35-25)17-26(32)29-24-14-8-10-20-9-6-7-13-23(20)24/h3-16H,17H2,1-2H3,(H,29,32)/b25-16+.

What are the key properties of 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 481.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126347701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).