5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C22H16FN3O3S — CID 162757010

IUPAC5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H16FN3O3S/c1-12-21(30-20(25-12)8-13-4-3-7-24-11-13)18-6-2-5-17(26-18)14-10-19(27)15(22(28)29)9-16(14)23/h2-7,9-11,27H,8H2,1H3,(H,28,29)
InChIKeyVEHHQOPOABJXBN-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.71
Rot. Bonds5

About 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757010) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757010
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(Cc2cccnc2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H16FN3O3S/c1-12-21(30-20(25-12)8-13-4-3-7-24-11-13)18-6-2-5-17(26-18)14-10-19(27)15(22(28)29)9-16(14)23/h2-7,9-11,27H,8H2,1H3,(H,28,29)
InChIKeyVEHHQOPOABJXBN-UHFFFAOYSA-N
XLogP4.71
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 199
CID 162757024
US20230348450, Example 259
CID 162757046
US20230348450, Example 162
CID 162757070
US20230348450, Example 146
CID 162757085
US20230348450, Example 150
CID 162757135
US20230348450, Example 99
CID 162757141
US20230348450, Example 1
CID 162757161
US20230348450, Example 236
CID 162757167
US20230348450, Example 228
CID 162757200
US20230348450, Example 164
CID 162757209
US20230348450, Example 153
CID 162757218
US20230348450, Example 98
CID 162757231

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757010) is 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(Cc2cccnc2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is VEHHQOPOABJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-12-21(30-20(25-12)8-13-4-3-7-24-11-13)18-6-2-5-17(26-18)14-10-19(27)15(22(28)29)9-16(14)23/h2-7,9-11,27H,8H2,1H3,(H,28,29).
What are the key properties of 5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
5-fluoro-2-hydroxy-4-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 421.45 g/mol, XLogP of 4.71, 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-[6-[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).