(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C28H22FN3O6S — CID 6302267

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6302267) has the molecular formula C28H22FN3O6S and a molecular weight of 547.56 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6302267
• Molecular Formula: C28H22FN3O6S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.12
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C28H22FN3O6S/c1-2-3-13-38-20-6-4-5-17(14-20)25(33)23-24(16-7-10-19(11-8-16)32(36)37)31(27(35)26(23)34)28-30-21-12-9-18(29)15-22(21)39-28/h4-12,14-15,24,33H,2-3,13H2,1H3/b25-23+
• InChIKey: UCIUYTKQCOKJND-WJTDDFOZSA-N
• XLogP: 6.15
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	6.15
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': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 6302267) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is UCIUYTKQCOKJND-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H22FN3O6S/c1-2-3-13-38-20-6-4-5-17(14-20)25(33)23-24(16-7-10-19(11-8-16)32(36)37)31(27(35)26(23)34)28-30-21-12-9-18(29)15-22(21)39-28/h4-12,14-15,24,33H,2-3,13H2,1H3/b25-23+.

What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 547.56 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6302267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).