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

C22H22N2O4S — CID 162757205

IUPAC4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(OCC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22N2O4S/c1-14-20(29-22(23-14)28-13-17-5-2-3-12-27-17)19-7-4-6-18(24-19)15-8-10-16(11-9-15)21(25)26/h4,6-11,17H,2-3,5,12-13H2,1H3,(H,25,26)
InChIKeyJGEPIMDBTMGZPT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.83
Rot. Bonds6

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

4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757205) 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-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757205
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(OCC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22N2O4S/c1-14-20(29-22(23-14)28-13-17-5-2-3-12-27-17)19-7-4-6-18(24-19)15-8-10-16(11-9-15)21(25)26/h4,6-11,17H,2-3,5,12-13H2,1H3,(H,25,26)
InChIKeyJGEPIMDBTMGZPT-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 60729785
4-[2-(2-Propyl-4-pyridyl)thiazol-4-yl]benzoic acid
CID 118709524
US20230348450, Example 277
CID 162757069
US20230348450, Example 64
CID 162757109
US20230348450, Example 287
CID 162757195
US20230348450, Example 55
CID 162757265
US20230348450, Example 47
CID 162757353
US20230348450, Example 49
CID 169320209
US20230348450, Example 270
CID 162757030
US20230348450, Example 62
CID 162757110
US20230348450, Example 45
CID 162757333
4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
CID 162757379

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757205) is 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(OCC2CCCCO2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is JGEPIMDBTMGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-20(29-22(23-14)28-13-17-5-2-3-12-27-17)19-7-4-6-18(24-19)15-8-10-16(11-9-15)21(25)26/h4,6-11,17H,2-3,5,12-13H2,1H3,(H,25,26).
What are the key properties of 4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-(oxan-2-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.83, 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-ylmethoxy)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).