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

C22H17N3O3S — CID 162757416

IUPAC5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid
SMILESCc1nc(COc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C22H17N3O3S/c1-14-21(29-20(25-14)13-28-19-7-2-3-10-23-19)16-6-4-5-15(11-16)17-8-9-18(22(26)27)24-12-17/h2-12H,13H2,1H3,(H,26,27)
InChIKeyCEFPSXNIHDGUHY-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.85
Rot. Bonds6

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

5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 162757416) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid
PubChem CID162757416
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid
SMILESCc1nc(COc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C22H17N3O3S/c1-14-21(29-20(25-14)13-28-19-7-2-3-10-23-19)16-6-4-5-15(11-16)17-8-9-18(22(26)27)24-12-17/h2-12H,13H2,1H3,(H,26,27)
InChIKeyCEFPSXNIHDGUHY-UHFFFAOYSA-N
XLogP4.85
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid (CID 162757416) is 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid is Cc1nc(COc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)nc2)c1.
What is the InChIKey of 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is CEFPSXNIHDGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-21(29-20(25-14)13-28-19-7-2-3-10-23-19)16-6-4-5-15(11-16)17-8-9-18(22(26)27)24-12-17/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid?
5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-methyl-2-(pyridin-2-yloxymethyl)-1,3-thiazol-5-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162757416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).