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

C22H17FN2O3S2 — CID 162757231

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1ccc(Cc2nc(C)c(-c3csc(-c4cc(O)c(C(=O)O)cc4F)c3)s2)cn1
InChIInChI=1S/C22H17FN2O3S2/c1-11-3-4-13(9-24-11)5-20-25-12(2)21(30-20)14-6-19(29-10-14)15-8-18(26)16(22(27)28)7-17(15)23/h3-4,6-10,26H,5H2,1-2H3,(H,27,28)
InChIKeyNKCBJUKIJXSENR-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.68
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 162757231) has the molecular formula C22H17FN2O3S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
PubChem CID162757231
Molecular FormulaC22H17FN2O3S2
Molecular Weight440.52 g/mol
Exact Mass440.07
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCc1ccc(Cc2nc(C)c(-c3csc(-c4cc(O)c(C(=O)O)cc4F)c3)s2)cn1
InChIInChI=1S/C22H17FN2O3S2/c1-11-3-4-13(9-24-11)5-20-25-12(2)21(30-20)14-6-19(29-10-14)15-8-18(26)16(22(27)28)7-17(15)23/h3-4,6-10,26H,5H2,1-2H3,(H,27,28)
InChIKeyNKCBJUKIJXSENR-UHFFFAOYSA-N
XLogP5.68
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
CID 54584830
US20230348450, Example 217
CID 162757010
US20230348450, Example 251
CID 162757020
US20230348450, Example 199
CID 162757024
US20230348450, Example 255
CID 162757035
US20230348450, Example 259
CID 162757046
US20230348450, Example 162
CID 162757070
US20230348450, Example 146
CID 162757085
US20230348450, Example 140
CID 162757094
US20230348450, Example 254
CID 162757098
US20230348450, Example 171
CID 162757102
US20230348450, Example 150
CID 162757135

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (CID 162757231) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-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-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is Cc1ccc(Cc2nc(C)c(-c3csc(-c4cc(O)c(C(=O)O)cc4F)c3)s2)cn1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is NKCBJUKIJXSENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S2/c1-11-3-4-13(9-24-11)5-20-25-12(2)21(30-20)14-6-19(29-10-14)15-8-18(26)16(22(27)28)7-17(15)23/h3-4,6-10,26H,5H2,1-2H3,(H,27,28).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid has a molecular weight of 440.52 g/mol, XLogP of 5.68, 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-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 162757231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).