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5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

C21H16FN3O3S — CID 162757420

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

IUPAC5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H16FN3O3S/c1-12-20(29-19(24-12)11-25-7-3-6-23-25)14-5-2-4-13(8-14)15-10-18(26)16(21(27)28)9-17(15)22/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyDXUUNALYJBBFMU-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.57
Rot. Bonds5

About 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757420) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757420
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H16FN3O3S/c1-12-20(29-19(24-12)11-25-7-3-6-23-25)14-5-2-4-13(8-14)15-10-18(26)16(21(27)28)9-17(15)22/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyDXUUNALYJBBFMU-UHFFFAOYSA-N
XLogP4.57
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757420) is 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(Cn2cccn2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is DXUUNALYJBBFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12-20(29-19(24-12)11-25-7-3-6-23-25)14-5-2-4-13(8-14)15-10-18(26)16(21(27)28)9-17(15)22/h2-10,26H,11H2,1H3,(H,27,28).
What are the key properties of 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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