4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C22H18N6O3S — CID 4703560

About 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 4703560) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 4703560
• Molecular Formula: C22H18N6O3S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.12
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)C(=C(O)c3nc4c(C)cccn4c3C)C2c2cccnc2)s1
• InChI: InChI=1S/C22H18N6O3S/c1-11-6-5-9-27-12(2)16(24-20(11)27)18(29)15-17(14-7-4-8-23-10-14)28(21(31)19(15)30)22-26-25-13(3)32-22/h4-10,17,29H,1-3H3
• InChIKey: ZCXWNADAPKALCE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 113.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 4703560) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(=C(O)c3nc4c(C)cccn4c3C)C2c2cccnc2)s1.

What is the InChIKey of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is ZCXWNADAPKALCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-11-6-5-9-27-12(2)16(24-20(11)27)18(29)15-17(14-7-4-8-23-10-14)28(21(31)19(15)30)22-26-25-13(3)32-22/h4-10,17,29H,1-3H3.

What are the key properties of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 446.49 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4703560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).