(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C28H25N3O4S — CID 6308208

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 6308208) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 6308208
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccncc2)c1
• InChI: InChI=1S/C28H25N3O4S/c1-3-4-14-35-20-7-5-6-19(16-20)25(32)23-24(18-10-12-29-13-11-18)31(27(34)26(23)33)28-30-21-9-8-17(2)15-22(21)36-28/h5-13,15-16,24,32H,3-4,14H2,1-2H3/b25-23+
• InChIKey: OJEUTRGOJGKDLA-WJTDDFOZSA-N
• XLogP: 5.80
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.80
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': 'Aliphatic_long_chain', '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 (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 6308208) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccncc2)c1.

What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The InChIKey is OJEUTRGOJGKDLA-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-4-14-35-20-7-5-6-19(16-20)25(32)23-24(18-10-12-29-13-11-18)31(27(34)26(23)33)28-30-21-9-8-17(2)15-22(21)36-28/h5-13,15-16,24,32H,3-4,14H2,1-2H3/b25-23+.

What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 499.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6308208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).