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

C22H22N2O4S — CID 162757265

IUPAC4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22N2O4S/c1-14-21(29-19(23-14)13-28-20-7-2-3-12-27-20)18-6-4-5-17(24-18)15-8-10-16(11-9-15)22(25)26/h4-6,8-11,20H,2-3,7,12-13H2,1H3,(H,25,26)
InChIKeyZLILLAYWJHHJCV-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.92
Rot. Bonds6

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

4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757265) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757265
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22N2O4S/c1-14-21(29-19(23-14)13-28-20-7-2-3-12-27-20)18-6-4-5-17(24-18)15-8-10-16(11-9-15)22(25)26/h4-6,8-11,20H,2-3,7,12-13H2,1H3,(H,25,26)
InChIKeyZLILLAYWJHHJCV-UHFFFAOYSA-N
XLogP4.92
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757265) is 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is ZLILLAYWJHHJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-21(29-19(23-14)13-28-20-7-2-3-12-27-20)18-6-4-5-17(24-18)15-8-10-16(11-9-15)22(25)26/h4-6,8-11,20H,2-3,7,12-13H2,1H3,(H,25,26).
What are the key properties of 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).