2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid

C21H16ClN3O3S — CID 162359938

About 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid

2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid (PubChem CID 162359938) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid
• PubChem CID: 162359938
• Molecular Formula: C21H16ClN3O3S
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.06
• IUPAC Name: 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid
• SMILES: CC(Sc1nc2nc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc2[nH]1)C(=O)O
• InChI: InChI=1S/C21H16ClN3O3S/c1-11(20(27)28)29-21-23-16-10-15(22)18(24-19(16)25-21)13-8-6-12(7-9-13)14-4-2-3-5-17(14)26/h2-11,26H,1H3,(H,27,28)(H,23,24,25)
• InChIKey: MZSADUYJVOOHEN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid (CID 162359938) is 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid is CC(Sc1nc2nc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc2[nH]1)C(=O)O.

What is the InChIKey of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid?

The InChIKey is MZSADUYJVOOHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-11(20(27)28)29-21-23-16-10-15(22)18(24-19(16)25-21)13-8-6-12(7-9-13)14-4-2-3-5-17(14)26/h2-11,26H,1H3,(H,27,28)(H,23,24,25).

What are the key properties of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid?

2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid has a molecular weight of 425.90 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 162359938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).