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

C27H21F4NO5S — CID 58956071

IUPAC2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C27H21F4NO5S/c1-15-11-19(8-10-21(15)37-14-24(33)34)36-13-23-32-25(17-5-9-22(35-2)20(28)12-17)26(38-23)16-3-6-18(7-4-16)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,34)
InChIKeyMMGUMFZQGLDGLC-UHFFFAOYSA-N
MW547.53 g/mol
LogP6.99
Rot. Bonds9

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

2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58956071) has the molecular formula C27H21F4NO5S and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58956071
Molecular FormulaC27H21F4NO5S
Molecular Weight547.53 g/mol
Exact Mass547.11
IUPAC Name2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C27H21F4NO5S/c1-15-11-19(8-10-21(15)37-14-24(33)34)36-13-23-32-25(17-5-9-22(35-2)20(28)12-17)26(38-23)16-3-6-18(7-4-16)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,34)
InChIKeyMMGUMFZQGLDGLC-UHFFFAOYSA-N
XLogP6.99
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58956071) is 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is MMGUMFZQGLDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO5S/c1-15-11-19(8-10-21(15)37-14-24(33)34)36-13-23-32-25(17-5-9-22(35-2)20(28)12-17)26(38-23)16-3-6-18(7-4-16)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 547.53 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58956071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).