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

C27H22F3NO6S — CID 58956043

IUPAC2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H22F3NO6S/c1-16-11-20(9-10-22(16)36-15-24(32)33)35-14-23-31-25(17-5-3-7-19(12-17)34-2)26(38-23)18-6-4-8-21(13-18)37-27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33)
InChIKeyGIGYDGNUSZQTLR-UHFFFAOYSA-N
MW545.54 g/mol
LogP6.74
Rot. Bonds10

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

2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58956043) has the molecular formula C27H22F3NO6S and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58956043
Molecular FormulaC27H22F3NO6S
Molecular Weight545.54 g/mol
Exact Mass545.11
IUPAC Name2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H22F3NO6S/c1-16-11-20(9-10-22(16)36-15-24(32)33)35-14-23-31-25(17-5-3-7-19(12-17)34-2)26(38-23)18-6-4-8-21(13-18)37-27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33)
InChIKeyGIGYDGNUSZQTLR-UHFFFAOYSA-N
XLogP6.74
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125
2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58955971
2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956095
2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44626696
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006
2-[4-[[4-(3-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956102
2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[4-[[4-(3-chloro-4-methoxyphenyl)-5-(4-phenylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955975
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956071
2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956027
2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44627303
2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58955958

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58956043) is 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is GIGYDGNUSZQTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO6S/c1-16-11-20(9-10-22(16)36-15-24(32)33)35-14-23-31-25(17-5-3-7-19(12-17)34-2)26(38-23)18-6-4-8-21(13-18)37-27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 545.54 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58956043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).