2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole

C21H22N7S2+ — CID 87523168

About 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole

2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole (PubChem CID 87523168) has the molecular formula C21H22N7S2+ and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole
• PubChem CID: 87523168
• Molecular Formula: C21H22N7S2+
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.14
• IUPAC Name: 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole
• SMILES: CCCn1c(C[N+]2(c3csc(C)n3)C=CN=C2c2csc(C)n2)nc2cccnc21
• InChI: InChI=1S/C21H22N7S2/c1-4-9-27-18(26-16-6-5-7-22-20(16)27)11-28(19-13-30-15(3)25-19)10-8-23-21(28)17-12-29-14(2)24-17/h5-8,10,12-13H,4,9,11H2,1-3H3/q+1
• InChIKey: KROIBFPYDVBMHB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 68.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole?

The IUPAC name of 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole (CID 87523168) is 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole.

What is the SMILES notation for 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole?

The canonical SMILES for 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole is CCCn1c(C[N+]2(c3csc(C)n3)C=CN=C2c2csc(C)n2)nc2cccnc21.

What is the InChIKey of 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole?

The InChIKey is KROIBFPYDVBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N7S2/c1-4-9-27-18(26-16-6-5-7-22-20(16)27)11-28(19-13-30-15(3)25-19)10-8-23-21(28)17-12-29-14(2)24-17/h5-8,10,12-13H,4,9,11H2,1-3H3/q+1.

What are the key properties of 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole?

2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole has a molecular weight of 436.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[1-(2-methyl-1,3-thiazol-4-yl)-1-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]imidazol-1-ium-2-yl]-1,3-thiazole is sourced from PubChem (CID 87523168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).