(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H17NO5S — CID 108587902

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587902) has the molecular formula C26H17NO5S and a molecular weight of 455.49 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108587902
• Molecular Formula: C26H17NO5S
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.08
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc3ccccc23)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H17NO5S/c28-24(16-10-11-19-20(13-16)32-14-31-19)22-23(21-9-4-12-33-21)27(26(30)25(22)29)18-8-3-6-15-5-1-2-7-17(15)18/h1-13,23,28H,14H2/b24-22-
• InChIKey: YUIYDRKOMJIELQ-GYHWCHFESA-N
• XLogP: 5.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587902) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc3ccccc23)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)OCO2.

What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is YUIYDRKOMJIELQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H17NO5S/c28-24(16-10-11-19-20(13-16)32-14-31-19)22-23(21-9-4-12-33-21)27(26(30)25(22)29)18-8-3-6-15-5-1-2-7-17(15)18/h1-13,23,28H,14H2/b24-22-.

What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 455.49 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).