2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C26H21ClFNO5S — CID 58955943

IUPAC2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H21ClFNO5S/c1-15-11-19(8-10-21(15)34-14-24(30)31)33-13-23-29-25(17-5-9-22(32-2)20(28)12-17)26(35-23)16-3-6-18(27)7-4-16/h3-12H,13-14H2,1-2H3,(H,30,31)
InChIKeyFNRAGSZASMZUIS-UHFFFAOYSA-N
MW513.97 g/mol
LogP6.63
Rot. Bonds9

About 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58955943) has the molecular formula C26H21ClFNO5S and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58955943
Molecular FormulaC26H21ClFNO5S
Molecular Weight513.97 g/mol
Exact Mass513.08
IUPAC Name2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H21ClFNO5S/c1-15-11-19(8-10-21(15)34-14-24(30)31)33-13-23-29-25(17-5-9-22(32-2)20(28)12-17)26(35-23)16-3-6-18(27)7-4-16/h3-12H,13-14H2,1-2H3,(H,30,31)
InChIKeyFNRAGSZASMZUIS-UHFFFAOYSA-N
XLogP6.63
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58955943) is 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is FNRAGSZASMZUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO5S/c1-15-11-19(8-10-21(15)34-14-24(30)31)33-13-23-29-25(17-5-9-22(32-2)20(28)12-17)26(35-23)16-3-6-18(27)7-4-16/h3-12H,13-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 513.97 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58955943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).