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

C21H15FN4O4S — CID 162757380

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

IUPAC5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H15FN4O4S/c1-11-19(31-18(25-11)10-30-21-23-6-3-7-24-21)16-5-2-4-15(26-16)12-9-17(27)13(20(28)29)8-14(12)22/h2-9,27H,10H2,1H3,(H,28,29)
InChIKeyZTBUTLRMHLIBPA-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.09
Rot. Bonds6

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

5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757380) has the molecular formula C21H15FN4O4S and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757380
Molecular FormulaC21H15FN4O4S
Molecular Weight438.44 g/mol
Exact Mass438.08
IUPAC Name5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H15FN4O4S/c1-11-19(31-18(25-11)10-30-21-23-6-3-7-24-21)16-5-2-4-15(26-16)12-9-17(27)13(20(28)29)8-14(12)22/h2-9,27H,10H2,1H3,(H,28,29)
InChIKeyZTBUTLRMHLIBPA-UHFFFAOYSA-N
XLogP4.09
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.09
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-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757380) is 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is ZTBUTLRMHLIBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4S/c1-11-19(31-18(25-11)10-30-21-23-6-3-7-24-21)16-5-2-4-15(26-16)12-9-17(27)13(20(28)29)8-14(12)22/h2-9,27H,10H2,1H3,(H,28,29).
What are the key properties of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 438.44 g/mol, XLogP of 4.09, 6 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-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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