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

C18H13FN4O3S2 — CID 162757363

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

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C18H13FN4O3S2/c1-9-16(28-15(21-9)7-23-4-2-3-20-23)13-8-27-17(22-13)10-6-14(24)11(18(25)26)5-12(10)19/h2-6,8,24H,7H2,1H3,(H,25,26)
InChIKeyZRBSLSRWWJZGQS-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.03
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757363) has the molecular formula C18H13FN4O3S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757363
Molecular FormulaC18H13FN4O3S2
Molecular Weight416.46 g/mol
Exact Mass416.04
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C18H13FN4O3S2/c1-9-16(28-15(21-9)7-23-4-2-3-20-23)13-8-27-17(22-13)10-6-14(24)11(18(25)26)5-12(10)19/h2-6,8,24H,7H2,1H3,(H,25,26)
InChIKeyZRBSLSRWWJZGQS-UHFFFAOYSA-N
XLogP4.03
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.03
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-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757363) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(Cn2cccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is ZRBSLSRWWJZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S2/c1-9-16(28-15(21-9)7-23-4-2-3-20-23)13-8-27-17(22-13)10-6-14(24)11(18(25)26)5-12(10)19/h2-6,8,24H,7H2,1H3,(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]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 416.46 g/mol, XLogP of 4.03, 5 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-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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