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

C28H23N3O7S — CID 4636354

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4636354) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4636354
• Molecular Formula: C28H23N3O7S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H23N3O7S/c1-3-37-19-10-6-8-17(14-19)25(32)23-24(16-7-5-9-18(13-16)31(35)36)30(27(34)26(23)33)28-29-21-12-11-20(38-4-2)15-22(21)39-28/h5-15,24,32H,3-4H2,1-2H3
• InChIKey: GGXLIKOMBJNWER-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 132.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 4636354) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is GGXLIKOMBJNWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7S/c1-3-37-19-10-6-8-17(14-19)25(32)23-24(16-7-5-9-18(13-16)31(35)36)30(27(34)26(23)33)28-29-21-12-11-20(38-4-2)15-22(21)39-28/h5-15,24,32H,3-4H2,1-2H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 545.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4636354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).