(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H15N3O5S2 — CID 108722856

About (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722856) has the molecular formula C26H15N3O5S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722856
• Molecular Formula: C26H15N3O5S2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.05
• IUPAC Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C(c2cccs2)/C1=C(\O)c1cccc2ccccc12
• InChI: InChI=1S/C26H15N3O5S2/c30-23(17-8-3-6-14-5-1-2-7-16(14)17)21-22(19-9-4-12-35-19)28(25(32)24(21)31)26-27-18-11-10-15(29(33)34)13-20(18)36-26/h1-13,22,30H/b23-21+
• InChIKey: GQFWJQWLELVTTQ-XTQSDGFTSA-N
• XLogP: 6.05
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722856) is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C(c2cccs2)/C1=C(\O)c1cccc2ccccc12.

What is the InChIKey of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is GQFWJQWLELVTTQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H15N3O5S2/c30-23(17-8-3-6-14-5-1-2-7-16(14)17)21-22(19-9-4-12-35-19)28(25(32)24(21)31)26-27-18-11-10-15(29(33)34)13-20(18)36-26/h1-13,22,30H/b23-21+.

What are the key properties of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 513.56 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).