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

C27H22F3NO6S — CID 44626798

IUPAC2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H22F3NO6S/c1-16-12-21(10-11-22(16)36-15-24(32)33)35-14-23-31-25(18-4-3-5-20(13-18)34-2)26(38-23)17-6-8-19(9-7-17)37-27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33)
InChIKeyRCFYVQKZSZFPBA-UHFFFAOYSA-N
MW545.54 g/mol
LogP6.74
Rot. Bonds10

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

2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44626798) has the molecular formula C27H22F3NO6S and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44626798
Molecular FormulaC27H22F3NO6S
Molecular Weight545.54 g/mol
Exact Mass545.11
IUPAC Name2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H22F3NO6S/c1-16-12-21(10-11-22(16)36-15-24(32)33)35-14-23-31-25(18-4-3-5-20(13-18)34-2)26(38-23)17-6-8-19(9-7-17)37-27(28,29)30/h3-13H,14-15H2,1-2H3,(H,32,33)
InChIKeyRCFYVQKZSZFPBA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44626798) is 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[[4-(3-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is RCFYVQKZSZFPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO6S/c1-16-12-21(10-11-22(16)36-15-24(32)33)35-14-23-31-25(18-4-3-5-20(13-18)34-2)26(38-23)17-6-8-19(9-7-17)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-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(3-methoxyphenyl)-5-[4-(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-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).