2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid

C25H22N4O2S — CID 139633235

About 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid (PubChem CID 139633235) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid
• PubChem CID: 139633235
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2sc(-c3ccccc3C(=O)O)nc2c1
• InChI: InChI=1S/C25H22N4O2S/c1-4-21-28-22-14(2)11-15(3)26-23(22)29(21)13-16-9-10-20-19(12-16)27-24(32-20)17-7-5-6-8-18(17)25(30)31/h5-12H,4,13H2,1-3H3,(H,30,31)
• InChIKey: WAZTYUHTELIDDH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid (CID 139633235) is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2sc(-c3ccccc3C(=O)O)nc2c1.

What is the InChIKey of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid?

The InChIKey is WAZTYUHTELIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-4-21-28-22-14(2)11-15(3)26-23(22)29(21)13-16-9-10-20-19(12-16)27-24(32-20)17-7-5-6-8-18(17)25(30)31/h5-12H,4,13H2,1-3H3,(H,30,31).

What are the key properties of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid?

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid is sourced from PubChem (CID 139633235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).