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

C19H14FN3O3S2 — CID 162757378

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C19H14FN3O3S2/c1-10-18(28-17(22-10)8-23-4-2-3-21-23)11-5-16(27-9-11)12-7-15(24)13(19(25)26)6-14(12)20/h2-7,9,24H,8H2,1H3,(H,25,26)
InChIKeyZPJJOTSVLKRUJV-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.63
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 162757378) has the molecular formula C19H14FN3O3S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
PubChem CID162757378
Molecular FormulaC19H14FN3O3S2
Molecular Weight415.47 g/mol
Exact Mass415.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C19H14FN3O3S2/c1-10-18(28-17(22-10)8-23-4-2-3-21-23)11-5-16(27-9-11)12-7-15(24)13(19(25)26)6-14(12)20/h2-7,9,24H,8H2,1H3,(H,25,26)
InChIKeyZPJJOTSVLKRUJV-UHFFFAOYSA-N
XLogP4.63
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20230348450, Example 217
CID 162757010
US20230348450, Example 151
CID 162757091
US20230348450, Example 171
CID 162757102
US20230348450, Example 219
CID 162757106
US20230348450, Example 218
CID 162757190
US20230348450, Example 228
CID 162757200
US20230348450, Example 221
CID 162757228
US20230348450, Example 98
CID 162757231
US20230348450, Example 165
CID 162757283
US20230348450, Example 223
CID 162757299
US20230348450, Example 160
CID 162757320
US20230348450, Example 143
CID 162757354

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (CID 162757378) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is Cc1nc(Cn2cccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is ZPJJOTSVLKRUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S2/c1-10-18(28-17(22-10)8-23-4-2-3-21-23)11-5-16(27-9-11)12-7-15(24)13(19(25)26)6-14(12)20/h2-7,9,24H,8H2,1H3,(H,25,26).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 162757378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).