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

C27H22N2O5S — CID 5118684

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

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 5118684) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 5118684
• Molecular Formula: C27H22N2O5S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.12
• IUPAC Name: 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2)c1
• InChI: InChI=1S/C27H22N2O5S/c1-3-34-19-11-7-10-17(14-19)24(30)22-23(16-8-5-4-6-9-16)29(26(32)25(22)31)27-28-20-13-12-18(33-2)15-21(20)35-27/h4-15,23,30H,3H2,1-2H3
• InChIKey: KCNXMITUBATQOW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.33
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-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (CID 5118684) is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2)c1.

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

The InChIKey is KCNXMITUBATQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-3-34-19-11-7-10-17(14-19)24(30)22-23(16-8-5-4-6-9-16)29(26(32)25(22)31)27-28-20-13-12-18(33-2)15-21(20)35-27/h4-15,23,30H,3H2,1-2H3.

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

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 486.55 g/mol, XLogP of 5.33, 6 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-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5118684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).