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

C27H22F3NO4S2 — CID 44627637

IUPAC2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F3NO4S2/c1-16-13-21(11-12-22(16)35-14-24(32)33)36-15-23-31-25(17-5-9-20(34-2)10-6-17)26(37-23)18-3-7-19(8-4-18)27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33)
InChIKeyKLBPSSUROZAJKN-UHFFFAOYSA-N
MW545.60 g/mol
LogP7.57
Rot. Bonds9

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

2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 44627637) has the molecular formula C27H22F3NO4S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID44627637
Molecular FormulaC27H22F3NO4S2
Molecular Weight545.60 g/mol
Exact Mass545.09
IUPAC Name2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F3NO4S2/c1-16-13-21(11-12-22(16)35-14-24(32)33)36-15-23-31-25(17-5-9-20(34-2)10-6-17)26(37-23)18-3-7-19(8-4-18)27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33)
InChIKeyKLBPSSUROZAJKN-UHFFFAOYSA-N
XLogP7.57
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44626696
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956071
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
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-[[5-(4-phenylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetyl iodide
CID 143147394
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
ethane;2-[2-methyl-4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
CID 143460163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 44627637) is 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is KLBPSSUROZAJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4S2/c1-16-13-21(11-12-22(16)35-14-24(32)33)36-15-23-31-25(17-5-9-20(34-2)10-6-17)26(37-23)18-3-7-19(8-4-18)27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 545.60 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).