ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C11H11N3O3S — CID 116700069

IUPACethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2ccncc2)o1
InChIInChI=1S/C11H11N3O3S/c1-2-16-10(15)9-13-14-11(17-9)18-7-8-3-5-12-6-4-8/h3-6H,2,7H2,1H3
InChIKeyYCWZGYWITFAISW-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.93
Rot. Bonds5

About ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700069) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700069
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Nameethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2ccncc2)o1
InChIInChI=1S/C11H11N3O3S/c1-2-16-10(15)9-13-14-11(17-9)18-7-8-3-5-12-6-4-8/h3-6H,2,7H2,1H3
InChIKeyYCWZGYWITFAISW-UHFFFAOYSA-N
XLogP1.93
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 103037761
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700283
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699811

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116700069) is ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2ccncc2)o1.
What is the InChIKey of ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is YCWZGYWITFAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-2-16-10(15)9-13-14-11(17-9)18-7-8-3-5-12-6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 265.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).