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

C15H18N2O3S — CID 79481694

IUPACethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)c1nc(CSC)no1
InChIInChI=1S/C15H18N2O3S/c1-4-19-15(18)13(11-7-5-10(2)6-8-11)14-16-12(9-21-3)17-20-14/h5-8,13H,4,9H2,1-3H3
InChIKeyWQWJAGZEZUJXIY-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.94
Rot. Bonds6

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

ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79481694) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79481694
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)c1nc(CSC)no1
InChIInChI=1S/C15H18N2O3S/c1-4-19-15(18)13(11-7-5-10(2)6-8-11)14-16-12(9-21-3)17-20-14/h5-8,13H,4,9H2,1-3H3
InChIKeyWQWJAGZEZUJXIY-UHFFFAOYSA-N
XLogP2.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromophenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79481870
ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475320
ethyl 2-(2-bromophenyl)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474505
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113
ethyl 2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-phenylacetate
CID 79482100
(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900198
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880736
N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 66064262
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)acetate
CID 79472205
5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate (CID 79481694) is ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)C(c1ccc(C)cc1)c1nc(CSC)no1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is WQWJAGZEZUJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-19-15(18)13(11-7-5-10(2)6-8-11)14-16-12(9-21-3)17-20-14/h5-8,13H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).