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

C22H15N5O3S — CID 162757234

IUPAC2-cyano-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(C#N)c2)n1
InChIInChI=1S/C22H15N5O3S/c1-13-20(31-19(26-13)12-30-22-24-8-3-9-25-22)18-5-2-4-17(27-18)14-6-7-16(21(28)29)15(10-14)11-23/h2-10H,12H2,1H3,(H,28,29)
InChIKeyAXYJCDMAMMTHEO-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.12
Rot. Bonds6

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

2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757234) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757234
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Name2-cyano-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(C#N)c2)n1
InChIInChI=1S/C22H15N5O3S/c1-13-20(31-19(26-13)12-30-22-24-8-3-9-25-22)18-5-2-4-17(27-18)14-6-7-16(21(28)29)15(10-14)11-23/h2-10H,12H2,1H3,(H,28,29)
InChIKeyAXYJCDMAMMTHEO-UHFFFAOYSA-N
XLogP4.12
TPSA121.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757234) is 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-cyano-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(C#N)c2)n1.
What is the InChIKey of 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is AXYJCDMAMMTHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c1-13-20(31-19(26-13)12-30-22-24-8-3-9-25-22)18-5-2-4-17(27-18)14-6-7-16(21(28)29)15(10-14)11-23/h2-10H,12H2,1H3,(H,28,29).
What are the key properties of 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 429.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).