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

C21H16FN3O4S2 — CID 162757298

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(COCc2ccccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H16FN3O4S2/c1-11-19(31-18(24-11)9-29-8-12-4-2-3-5-23-12)16-10-30-20(25-16)13-7-17(26)14(21(27)28)6-15(13)22/h2-7,10,26H,8-9H2,1H3,(H,27,28)
InChIKeyJAXKVRGWLSKQNG-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.90
Rot. Bonds7

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757298) has the molecular formula C21H16FN3O4S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757298
Molecular FormulaC21H16FN3O4S2
Molecular Weight457.51 g/mol
Exact Mass457.06
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(COCc2ccccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H16FN3O4S2/c1-11-19(31-18(24-11)9-29-8-12-4-2-3-5-23-12)16-10-30-20(25-16)13-7-17(26)14(21(27)28)6-15(13)22/h2-7,10,26H,8-9H2,1H3,(H,27,28)
InChIKeyJAXKVRGWLSKQNG-UHFFFAOYSA-N
XLogP4.90
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20230348450, Example 7
CID 162757174
US20230348450, Example 217
CID 162757010
US20230348450, Example 204
CID 162757015
US20230348450, Example 199
CID 162757024
US20230348450, Example 259
CID 162757046
US20230348450, Example 137
CID 162757055
US20230348450, Example 114
CID 162757067
US20230348450, Example 162
CID 162757070
US20230348450, Example 146
CID 162757085
US20230348450, Example 140
CID 162757094
US20230348450, Example 118
CID 162757100
US20230348450, Example 219
CID 162757106

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757298) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(COCc2ccccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is JAXKVRGWLSKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S2/c1-11-19(31-18(24-11)9-29-8-12-4-2-3-5-23-12)16-10-30-20(25-16)13-7-17(26)14(21(27)28)6-15(13)22/h2-7,10,26H,8-9H2,1H3,(H,27,28).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-2-ylmethoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).