2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C21H16N4O4S — CID 162757066

IUPAC2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C21H16N4O4S/c1-12-19(30-18(24-12)11-29-21-22-8-3-9-23-21)16-5-2-4-15(25-16)13-6-7-14(20(27)28)17(26)10-13/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyHSDNMPYGVADOOA-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.95
Rot. Bonds6

About 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757066) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757066
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C21H16N4O4S/c1-12-19(30-18(24-12)11-29-21-22-8-3-9-23-21)16-5-2-4-15(25-16)13-6-7-14(20(27)28)17(26)10-13/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyHSDNMPYGVADOOA-UHFFFAOYSA-N
XLogP3.95
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757066) is 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)n1.
What is the InChIKey of 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is HSDNMPYGVADOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-12-19(30-18(24-12)11-29-21-22-8-3-9-23-21)16-5-2-4-15(25-16)13-6-7-14(20(27)28)17(26)10-13/h2-10,26H,11H2,1H3,(H,27,28).
What are the key properties of 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 420.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).