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

C33H26N2O5S — CID 5121313

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

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5121313) has the molecular formula C33H26N2O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5121313
• Molecular Formula: C33H26N2O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.16
• IUPAC Name: 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2cccc(Oc3ccccc3)c2)c1
• InChI: InChI=1S/C33H26N2O5S/c1-3-39-24-13-8-10-22(19-24)30(36)28-29(21-9-7-14-25(18-21)40-23-11-5-4-6-12-23)35(32(38)31(28)37)33-34-26-16-15-20(2)17-27(26)41-33/h4-19,29,36H,3H2,1-2H3
• InChIKey: TUSZAEZJZRDMJV-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	7.42
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 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 5121313) is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2cccc(Oc3ccccc3)c2)c1.

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

The InChIKey is TUSZAEZJZRDMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O5S/c1-3-39-24-13-8-10-22(19-24)30(36)28-29(21-9-7-14-25(18-21)40-23-11-5-4-6-12-23)35(32(38)31(28)37)33-34-26-16-15-20(2)17-27(26)41-33/h4-19,29,36H,3H2,1-2H3.

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

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 562.65 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5121313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).