3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole

C20H23ClN4S2 — CID 87597181

About 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole

3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole (PubChem CID 87597181) has the molecular formula C20H23ClN4S2 and a molecular weight of 419.02 g/mol. Its IUPAC name is 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole.

Molecular Properties

• Compound Name: 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole
• PubChem CID: 87597181
• Molecular Formula: C20H23ClN4S2
• Molecular Weight: 419.02 g/mol
• Exact Mass: 418.11
• IUPAC Name: 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole
• SMILES: CCC(CC)c1cc(C)nn2c(-c3sccc3C3SC=CN3Cl)c(C)nc12
• InChI: InChI=1S/C20H23ClN4S2/c1-5-14(6-2)16-11-12(3)23-25-17(13(4)22-19(16)25)18-15(7-9-26-18)20-24(21)8-10-27-20/h7-11,14,20H,5-6H2,1-4H3
• InChIKey: PKFMWRBEFYXCPN-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 33.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.02
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole?

The IUPAC name of 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole (CID 87597181) is 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole.

What is the SMILES notation for 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole?

The canonical SMILES for 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole is CCC(CC)c1cc(C)nn2c(-c3sccc3C3SC=CN3Cl)c(C)nc12.

What is the InChIKey of 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole?

The InChIKey is PKFMWRBEFYXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4S2/c1-5-14(6-2)16-11-12(3)23-25-17(13(4)22-19(16)25)18-15(7-9-26-18)20-24(21)8-10-27-20/h7-11,14,20H,5-6H2,1-4H3.

What are the key properties of 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole?

3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole has a molecular weight of 419.02 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[2-(2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazin-3-yl)thiophen-3-yl]-2H-1,3-thiazole is sourced from PubChem (CID 87597181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).