2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H18N2O4S — CID 162757143

IUPAC2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COc2cccnc2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H18N2O4S/c1-14-22(30-21(25-14)13-29-18-6-3-9-24-12-18)17-5-2-4-15(10-17)16-7-8-19(23(27)28)20(26)11-16/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyPOUBJOCZEWRYBZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.16
Rot. Bonds6

About 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757143) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757143
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COc2cccnc2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H18N2O4S/c1-14-22(30-21(25-14)13-29-18-6-3-9-24-12-18)17-5-2-4-15(10-17)16-7-8-19(23(27)28)20(26)11-16/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyPOUBJOCZEWRYBZ-UHFFFAOYSA-N
XLogP5.16
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 217
CID 162757010
US20230348450, Example 146
CID 162757085
US20230348450, Example 140
CID 162757094
US20230348450, Example 99
CID 162757141
US20230348450, Example 1
CID 162757161
US20230348450, Example 164
CID 162757209
US20230348450, Example 163
CID 162757232
US20230348450, Example 22
CID 162757260
US20230348450, Example 131
CID 162757282
US20230348450, Example 144
CID 162757298
US20230348450, Example 26
CID 162757434
US20230348450, Example 341
CID 162757058

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757143) is 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COc2cccnc2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is POUBJOCZEWRYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-14-22(30-21(25-14)13-29-18-6-3-9-24-12-18)17-5-2-4-15(10-17)16-7-8-19(23(27)28)20(26)11-16/h2-12,26H,13H2,1H3,(H,27,28).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).