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

C28H27NO7S2 — CID 58956085

IUPAC2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27NO7S2/c1-4-38(32,33)23-12-7-20(8-13-23)28-27(19-5-9-21(34-3)10-6-19)29-25(37-28)16-35-22-11-14-24(18(2)15-22)36-17-26(30)31/h5-15H,4,16-17H2,1-3H3,(H,30,31)
InChIKeyAJVULPVUWRUVHS-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.63
Rot. Bonds11

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

2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58956085) has the molecular formula C28H27NO7S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58956085
Molecular FormulaC28H27NO7S2
Molecular Weight553.66 g/mol
Exact Mass553.12
IUPAC Name2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27NO7S2/c1-4-38(32,33)23-12-7-20(8-13-23)28-27(19-5-9-21(34-3)10-6-19)29-25(37-28)16-35-22-11-14-24(18(2)15-22)36-17-26(30)31/h5-15H,4,16-17H2,1-3H3,(H,30,31)
InChIKeyAJVULPVUWRUVHS-UHFFFAOYSA-N
XLogP5.63
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[4-[[4-(4-methoxyphenyl)-5-naphthalen-1-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 44627944
2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956095
2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955943
2-[4-[[4-(3-chloro-4-methoxyphenyl)-5-(4-phenylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955975
2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125
2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955988
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956141
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-[[4-(3-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956102
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58956085) is 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is AJVULPVUWRUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S2/c1-4-38(32,33)23-12-7-20(8-13-23)28-27(19-5-9-21(34-3)10-6-19)29-25(37-28)16-35-22-11-14-24(18(2)15-22)36-17-26(30)31/h5-15H,4,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 553.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58956085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).