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

C28H28N4O4S — CID 6194437

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

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6194437) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6194437
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nccs2)c1
• InChI: InChI=1S/C28H28N4O4S/c1-4-5-6-14-36-20-11-7-10-19(16-20)23-21(25(34)27(35)32(23)28-29-12-15-37-28)24(33)22-18(3)31-13-8-9-17(2)26(31)30-22/h7-13,15-16,23,33H,4-6,14H2,1-3H3/b24-21+
• InChIKey: FXGNXYMBKWZQCF-DARPEHSRSA-N
• XLogP: 5.60
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.60
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': '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-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 6194437) is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nccs2)c1.

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

The InChIKey is FXGNXYMBKWZQCF-DARPEHSRSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-4-5-6-14-36-20-11-7-10-19(16-20)23-21(25(34)27(35)32(23)28-29-12-15-37-28)24(33)22-18(3)31-13-8-9-17(2)26(31)30-22/h7-13,15-16,23,33H,4-6,14H2,1-3H3/b24-21+.

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

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 516.62 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6194437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).