ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate

C14H12F3NO4S — CID 90325851

IUPACethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cccc(SC(F)(F)F)c2)on1
InChIInChI=1S/C14H12F3NO4S/c1-2-20-13(19)12-7-10(22-18-12)8-21-9-4-3-5-11(6-9)23-14(15,16)17/h3-7H,2,8H2,1H3
InChIKeyQJIODEHRHJXXGF-UHFFFAOYSA-N
MW347.31 g/mol
LogP4.04
Rot. Bonds6

About ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate

ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate (PubChem CID 90325851) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
PubChem CID90325851
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Nameethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(COc2cccc(SC(F)(F)F)c2)on1
InChIInChI=1S/C14H12F3NO4S/c1-2-20-13(19)12-7-10(22-18-12)8-21-9-4-3-5-11(6-9)23-14(15,16)17/h3-7H,2,8H2,1H3
InChIKeyQJIODEHRHJXXGF-UHFFFAOYSA-N
XLogP4.04
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[2-(trifluoromethyl)quinolin-7-yl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 46230180
ethyl 5-[3-[(3-fluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
CID 44819362
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
5-[(3-fluorophenoxy)methyl]-3-methyl-1,2-oxazole
CID 60681199
ethyl 5-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
CID 44819890
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63569829
3-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenol
CID 43143519
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate
CID 44549459
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 90325843

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate (CID 90325851) is ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(COc2cccc(SC(F)(F)F)c2)on1.
What is the InChIKey of ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is QJIODEHRHJXXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-2-20-13(19)12-7-10(22-18-12)8-21-9-4-3-5-11(6-9)23-14(15,16)17/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 347.31 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 90325851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).