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

C35H30N2O6S — CID 3425598

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3425598) has the molecular formula C35H30N2O6S and a molecular weight of 606.70 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3425598
• Molecular Formula: C35H30N2O6S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.18
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C35H30N2O6S/c1-3-41-25-16-12-24(13-17-25)32(38)30-31(23-10-14-26(15-11-23)43-21-22-8-6-5-7-9-22)37(34(40)33(30)39)35-36-28-19-18-27(42-4-2)20-29(28)44-35/h5-20,31,38H,3-4,21H2,1-2H3
• InChIKey: QIMZWNILXJEDMK-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	7.30
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'}

Frequently Asked Questions

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

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3425598) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(OCc3ccccc3)cc2)cc1.

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

The InChIKey is QIMZWNILXJEDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O6S/c1-3-41-25-16-12-24(13-17-25)32(38)30-31(23-10-14-26(15-11-23)43-21-22-8-6-5-7-9-22)37(34(40)33(30)39)35-36-28-19-18-27(42-4-2)20-29(28)44-35/h5-20,31,38H,3-4,21H2,1-2H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 606.70 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3425598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).