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

C20H14FN3O3S2 — CID 162757200

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H14FN3O3S2/c1-10-18(29-17(23-10)5-11-3-2-4-22-8-11)15-9-28-19(24-15)12-7-16(25)13(20(26)27)6-14(12)21/h2-4,6-9,25H,5H2,1H3,(H,26,27)
InChIKeyXLKKSMZBVAQCNX-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.77
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757200) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-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-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757200
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H14FN3O3S2/c1-10-18(29-17(23-10)5-11-3-2-4-22-8-11)15-9-28-19(24-15)12-7-16(25)13(20(26)27)6-14(12)21/h2-4,6-9,25H,5H2,1H3,(H,26,27)
InChIKeyXLKKSMZBVAQCNX-UHFFFAOYSA-N
XLogP4.77
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-1,3-thiazol-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]-1,3-thiazol-2-yl]benzoic acid (CID 162757200) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(Cc2cccnc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is XLKKSMZBVAQCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c1-10-18(29-17(23-10)5-11-3-2-4-22-8-11)15-9-28-19(24-15)12-7-16(25)13(20(26)27)6-14(12)21/h2-4,6-9,25H,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]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 4.77, 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-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).