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

C21H16FN3O3S — CID 162757420

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

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

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Related Compounds

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155567535
US20230348450, Example 217
CID 162757010
US20230348450, Example 60
CID 162757031
US20230348450, Example 151
CID 162757091
US20230348450, Example 171
CID 162757102
US20230348450, Example 99
CID 162757141
US20230348450, Example 228
CID 162757200
US20230348450, Example 153
CID 162757218
US20230348450, Example 221
CID 162757228
US20230348450, Example 98
CID 162757231
US20230348450, Example 165
CID 162757283
US20230348450, Example 223
CID 162757299

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).