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

C26H24N4O2S — CID 139659527

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

methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate (PubChem CID 139659527) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate
• PubChem CID: 139659527
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1cccc2sc(-c3ccccc3C(=O)OC)nc12
• InChI: InChI=1S/C26H24N4O2S/c1-5-21-28-22-15(2)13-16(3)27-24(22)30(21)14-17-9-8-12-20-23(17)29-25(33-20)18-10-6-7-11-19(18)26(31)32-4/h6-13H,5,14H2,1-4H3
• InChIKey: HSHQIICZXKTHKY-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate (CID 139659527) is methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate is CCc1nc2c(C)cc(C)nc2n1Cc1cccc2sc(-c3ccccc3C(=O)OC)nc12.

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

The InChIKey is HSHQIICZXKTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-5-21-28-22-15(2)13-16(3)27-24(22)30(21)14-17-9-8-12-20-23(17)29-25(33-20)18-10-6-7-11-19(18)26(31)32-4/h6-13H,5,14H2,1-4H3.

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

methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate has a molecular weight of 456.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoate is sourced from PubChem (CID 139659527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).