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

C28H23N3O6S — CID 6105341

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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6105341) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6105341
• Molecular Formula: C28H23N3O6S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.13
• IUPAC Name: (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H23N3O6S/c1-3-16-8-13-21-22(14-16)38-28(29-21)30-24(18-6-5-7-19(15-18)31(35)36)23(26(33)27(30)34)25(32)17-9-11-20(12-10-17)37-4-2/h5-15,24,32H,3-4H2,1-2H3/b25-23+
• InChIKey: ZDIAUAGSYICEOT-WJTDDFOZSA-N
• XLogP: 5.79
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.79
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-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 6105341) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is ZDIAUAGSYICEOT-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-3-16-8-13-21-22(14-16)38-28(29-21)30-24(18-6-5-7-19(15-18)31(35)36)23(26(33)27(30)34)25(32)17-9-11-20(12-10-17)37-4-2/h5-15,24,32H,3-4H2,1-2H3/b25-23+.

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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 529.57 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6105341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).