ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C14H16N2O4S — CID 864815

IUPACethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(COc2cccc(C)c2)o1
InChIInChI=1S/C14H16N2O4S/c1-3-18-13(17)9-21-14-16-15-12(20-14)8-19-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyOHQJIYZLNNDTDO-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 864815) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID864815
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(COc2cccc(C)c2)o1
InChIInChI=1S/C14H16N2O4S/c1-3-18-13(17)9-21-14-16-15-12(20-14)8-19-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyOHQJIYZLNNDTDO-UHFFFAOYSA-N
XLogP2.61
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 864815) is ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(COc2cccc(C)c2)o1.
What is the InChIKey of ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OHQJIYZLNNDTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-18-13(17)9-21-14-16-15-12(20-14)8-19-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 308.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 864815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).