(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H12FN3O5S2 — CID 108722859

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722859) has the molecular formula C22H12FN3O5S2 and a molecular weight of 481.49 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722859
• Molecular Formula: C22H12FN3O5S2
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.02
• IUPAC Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-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)c1ccc(F)cc1
• InChI: InChI=1S/C22H12FN3O5S2/c23-12-5-3-11(4-6-12)19(27)17-18(15-2-1-9-32-15)25(21(29)20(17)28)22-24-14-8-7-13(26(30)31)10-16(14)33-22/h1-10,18,27H/b19-17+
• InChIKey: NDMYEQOPPDPGHG-HTXNQAPBSA-N
• XLogP: 5.03
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	5.03
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-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722859) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-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)c1ccc(F)cc1.

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

The InChIKey is NDMYEQOPPDPGHG-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H12FN3O5S2/c23-12-5-3-11(4-6-12)19(27)17-18(15-2-1-9-32-15)25(21(29)20(17)28)22-24-14-8-7-13(26(30)31)10-16(14)33-22/h1-10,18,27H/b19-17+.

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 481.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).