(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C24H24N2O3S — CID 126250321

About (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126250321) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126250321
• Molecular Formula: C24H24N2O3S
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.15
• IUPAC Name: (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O
• InChI: InChI=1S/C24H24N2O3S/c1-16-13-20(15-22-23(27)25(24(28)30-22)11-6-12-29-3)17(2)26(16)21-10-9-18-7-4-5-8-19(18)14-21/h4-5,7-10,13-15H,6,11-12H2,1-3H3/b22-15+
• InChIKey: YLNMZXBQLAPQCG-PXLXIMEGSA-N
• XLogP: 5.32
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126250321) is (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O.

What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is YLNMZXBQLAPQCG-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-16-13-20(15-22-23(27)25(24(28)30-22)11-6-12-29-3)17(2)26(16)21-10-9-18-7-4-5-8-19(18)14-21/h4-5,7-10,13-15H,6,11-12H2,1-3H3/b22-15+.

What are the key properties of (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 420.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126250321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).