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

C22H18N4O5S2 — CID 162757051

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)n1
InChIInChI=1S/C22H18N4O5S2/c1-14-21(32-19(25-14)12-31-22-23-10-3-11-24-22)18-5-2-4-17(26-18)15-6-8-16(9-7-15)33(29,30)13-20(27)28/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyLNLGVUMZCVOVLX-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.41
Rot. Bonds8

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

2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid (PubChem CID 162757051) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid
PubChem CID162757051
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC Name2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)n1
InChIInChI=1S/C22H18N4O5S2/c1-14-21(32-19(25-14)12-31-22-23-10-3-11-24-22)18-5-2-4-17(26-18)15-6-8-16(9-7-15)33(29,30)13-20(27)28/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyLNLGVUMZCVOVLX-UHFFFAOYSA-N
XLogP3.41
TPSA132.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid (CID 162757051) is 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid?
The InChIKey is LNLGVUMZCVOVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c1-14-21(32-19(25-14)12-31-22-23-10-3-11-24-22)18-5-2-4-17(26-18)15-6-8-16(9-7-15)33(29,30)13-20(27)28/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid?
2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid has a molecular weight of 482.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 162757051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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