(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H26N4O6S — CID 6194464

About (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6194464) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6194464
• Molecular Formula: C28H26N4O6S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.16
• IUPAC Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O
• InChI: InChI=1S/C28H26N4O6S/c1-6-38-19-12-17(9-10-18(19)34)22-20(23(35)21-15(4)31-11-7-8-13(2)26(31)30-21)24(36)27(37)32(22)28-29-14(3)25(39-28)16(5)33/h7-12,22,34-35H,6H2,1-5H3/b23-20+
• InChIKey: HPHUUPIJAYSHQL-BSYVCWPDSA-N
• XLogP: 4.65
• TPSA: 134.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 6194464) is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O.

What is the InChIKey of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is HPHUUPIJAYSHQL-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-6-38-19-12-17(9-10-18(19)34)22-20(23(35)21-15(4)31-11-7-8-13(2)26(31)30-21)24(36)27(37)32(22)28-29-14(3)25(39-28)16(5)33/h7-12,22,34-35H,6H2,1-5H3/b23-20+.

What are the key properties of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 546.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6194464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).