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

C19H13FN4O4S2 — CID 162757094

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(COc2cnccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H13FN4O4S2/c1-9-17(30-16(23-9)7-28-15-6-21-2-3-22-15)13-8-29-18(24-13)10-5-14(25)11(19(26)27)4-12(10)20/h2-6,8,25H,7H2,1H3,(H,26,27)
InChIKeyKXBXRAPHVSVNIG-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.15
Rot. Bonds6

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757094) has the molecular formula C19H13FN4O4S2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757094
Molecular FormulaC19H13FN4O4S2
Molecular Weight444.47 g/mol
Exact Mass444.04
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(COc2cnccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H13FN4O4S2/c1-9-17(30-16(23-9)7-28-15-6-21-2-3-22-15)13-8-29-18(24-13)10-5-14(25)11(19(26)27)4-12(10)20/h2-6,8,25H,7H2,1H3,(H,26,27)
InChIKeyKXBXRAPHVSVNIG-UHFFFAOYSA-N
XLogP4.15
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-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-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757094) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-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-(pyrazin-2-yloxymethyl)-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-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(COc2cnccn2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is KXBXRAPHVSVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O4S2/c1-9-17(30-16(23-9)7-28-15-6-21-2-3-22-15)13-8-29-18(24-13)10-5-14(25)11(19(26)27)4-12(10)20/h2-6,8,25H,7H2,1H3,(H,26,27).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-(pyrazin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).