ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate

C14H15BrN2O3S — CID 79481870

IUPACethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(Br)cc1)c1nc(CSC)no1
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-14(18)12(9-4-6-10(15)7-5-9)13-16-11(8-21-2)17-20-13/h4-7,12H,3,8H2,1-2H3
InChIKeyFHTXXBKGQXZSFJ-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79481870) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79481870
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Nameethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(Br)cc1)c1nc(CSC)no1
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-14(18)12(9-4-6-10(15)7-5-9)13-16-11(8-21-2)17-20-13/h4-7,12H,3,8H2,1-2H3
InChIKeyFHTXXBKGQXZSFJ-UHFFFAOYSA-N
XLogP3.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate (CID 79481870) is ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)C(c1ccc(Br)cc1)c1nc(CSC)no1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is FHTXXBKGQXZSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-3-19-14(18)12(9-4-6-10(15)7-5-9)13-16-11(8-21-2)17-20-13/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 371.26 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79481870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).