methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate

C21H17BrF3NO5S — CID 44626694

IUPACmethyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCc2nc(Br)c(-c3ccc(OC(F)(F)F)cc3)s2)cc1C
InChIInChI=1S/C21H17BrF3NO5S/c1-12-9-15(7-8-16(12)30-11-18(27)28-2)29-10-17-26-20(22)19(32-17)13-3-5-14(6-4-13)31-21(23,24)25/h3-9H,10-11H2,1-2H3
InChIKeyVVZDWLFWCQQMDJ-UHFFFAOYSA-N
MW532.33 g/mol
LogP5.91
Rot. Bonds8

About methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate

methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate (PubChem CID 44626694) has the molecular formula C21H17BrF3NO5S and a molecular weight of 532.33 g/mol. Its IUPAC name is methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
PubChem CID44626694
Molecular FormulaC21H17BrF3NO5S
Molecular Weight532.33 g/mol
Exact Mass531.00
IUPAC Namemethyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCc2nc(Br)c(-c3ccc(OC(F)(F)F)cc3)s2)cc1C
InChIInChI=1S/C21H17BrF3NO5S/c1-12-9-15(7-8-16(12)30-11-18(27)28-2)29-10-17-26-20(22)19(32-17)13-3-5-14(6-4-13)31-21(23,24)25/h3-9H,10-11H2,1-2H3
InChIKeyVVZDWLFWCQQMDJ-UHFFFAOYSA-N
XLogP5.91
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.33
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate with MolForge

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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-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006
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
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-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956043
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-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125
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-[[5-(4-phenylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate (CID 44626694) is methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCc2nc(Br)c(-c3ccc(OC(F)(F)F)cc3)s2)cc1C.
What is the InChIKey of methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
The InChIKey is VVZDWLFWCQQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO5S/c1-12-9-15(7-8-16(12)30-11-18(27)28-2)29-10-17-26-20(22)19(32-17)13-3-5-14(6-4-13)31-21(23,24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate has a molecular weight of 532.33 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 44626694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).