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

C21H15FN2O3S2 — CID 162757354

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

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H15FN2O3S2/c1-11-20(29-19(24-11)5-12-3-2-4-23-9-12)13-6-18(28-10-13)14-8-17(25)15(21(26)27)7-16(14)22/h2-4,6-10,25H,5H2,1H3,(H,26,27)
InChIKeyUYRXNQUFVKCAFS-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.38
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 162757354) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
PubChem CID162757354
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H15FN2O3S2/c1-11-20(29-19(24-11)5-12-3-2-4-23-9-12)13-6-18(28-10-13)14-8-17(25)15(21(26)27)7-16(14)22/h2-4,6-10,25H,5H2,1H3,(H,26,27)
InChIKeyUYRXNQUFVKCAFS-UHFFFAOYSA-N
XLogP5.38
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.38
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-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (CID 162757354) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-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-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is Cc1nc(Cc2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is UYRXNQUFVKCAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c1-11-20(29-19(24-11)5-12-3-2-4-23-9-12)13-6-18(28-10-13)14-8-17(25)15(21(26)27)7-16(14)22/h2-4,6-10,25H,5H2,1H3,(H,26,27).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid has a molecular weight of 426.49 g/mol, XLogP of 5.38, 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-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 162757354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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