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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

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

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

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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).

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