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

C28H24N2O5S — CID 3424873

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 3424873) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 3424873
• Molecular Formula: C28H24N2O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.14
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccccc2)cc1
• InChI: InChI=1S/C28H24N2O5S/c1-3-34-19-12-10-18(11-13-19)25(31)23-24(17-8-6-5-7-9-17)30(27(33)26(23)32)28-29-21-15-14-20(35-4-2)16-22(21)36-28/h5-16,24,31H,3-4H2,1-2H3
• InChIKey: LHGQUTUPJLYZQJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 3424873) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccccc2)cc1.

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

The InChIKey is LHGQUTUPJLYZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-3-34-19-12-10-18(11-13-19)25(31)23-24(17-8-6-5-7-9-17)30(27(33)26(23)32)28-29-21-15-14-20(35-4-2)16-22(21)36-28/h5-16,24,31H,3-4H2,1-2H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 500.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3424873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).