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

C26H20N2O2S — CID 124583546

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

(5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 124583546) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 124583546
• Molecular Formula: C26H20N2O2S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.12
• IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C26H20N2O2S/c1-17-15-20(16-24-25(29)28(26(30)31-24)21-11-4-3-5-12-21)18(2)27(17)23-14-8-10-19-9-6-7-13-22(19)23/h3-16H,1-2H3/b24-16-
• InChIKey: QGQLGYUURFRFGG-JLPGSUDCSA-N
• XLogP: 6.49
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 124583546) is (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc2ccccc12.

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

The InChIKey is QGQLGYUURFRFGG-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-17-15-20(16-24-25(29)28(26(30)31-24)21-11-4-3-5-12-21)18(2)27(17)23-14-8-10-19-9-6-7-13-22(19)23/h3-16H,1-2H3/b24-16-.

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

(5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 424.53 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124583546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).