2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H18N2O4S — CID 162757087

About 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757087) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
• PubChem CID: 162757087
• Molecular Formula: C23H18N2O4S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.10
• IUPAC Name: 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
• SMILES: Cc1nc(COc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
• InChI: InChI=1S/C23H18N2O4S/c1-14-22(30-21(25-14)13-29-20-7-2-3-10-24-20)17-6-4-5-15(11-17)16-8-9-18(23(27)28)19(26)12-16/h2-12,26H,13H2,1H3,(H,27,28)
• InChIKey: HDBJEYYNTMPAMP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757087) is 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.

What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?

The InChIKey is HDBJEYYNTMPAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-14-22(30-21(25-14)13-29-20-7-2-3-10-24-20)17-6-4-5-15(11-17)16-8-9-18(23(27)28)19(26)12-16/h2-12,26H,13H2,1H3,(H,27,28).

What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?

2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).