[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate

C22H11Cl2FN2O4S — CID 16605005

About [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate

[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 16605005) has the molecular formula C22H11Cl2FN2O4S and a molecular weight of 489.31 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
• PubChem CID: 16605005
• Molecular Formula: C22H11Cl2FN2O4S
• Molecular Weight: 489.31 g/mol
• Exact Mass: 487.98
• IUPAC Name: [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate
• SMILES: Cc1oc2cc(OC(=O)c3c(Cl)nc4sccn34)ccc2c(=O)c1-c1c(F)cccc1Cl
• InChI: InChI=1S/C22H11Cl2FN2O4S/c1-10-16(17-13(23)3-2-4-14(17)25)19(28)12-6-5-11(9-15(12)30-10)31-21(29)18-20(24)26-22-27(18)7-8-32-22/h2-9H,1H3
• InChIKey: HGKXUNFFAJXJOS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.31
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?

The IUPAC name of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate (CID 16605005) is [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate.

What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?

The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate is Cc1oc2cc(OC(=O)c3c(Cl)nc4sccn34)ccc2c(=O)c1-c1c(F)cccc1Cl.

What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?

The InChIKey is HGKXUNFFAJXJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2FN2O4S/c1-10-16(17-13(23)3-2-4-14(17)25)19(28)12-6-5-11(9-15(12)30-10)31-21(29)18-20(24)26-22-27(18)7-8-32-22/h2-9H,1H3.

What are the key properties of [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate?

[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 489.31 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 16605005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).