ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C12H16N4O4S — CID 116699811

IUPACethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2noc(C(C)(C)C)n2)o1
InChIInChI=1S/C12H16N4O4S/c1-5-18-9(17)8-14-15-11(19-8)21-6-7-13-10(20-16-7)12(2,3)4/h5-6H2,1-4H3
InChIKeyPCZDESFDTZMQOF-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.22
Rot. Bonds5

About ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699811) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699811
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Nameethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2noc(C(C)(C)C)n2)o1
InChIInChI=1S/C12H16N4O4S/c1-5-18-9(17)8-14-15-11(19-8)21-6-7-13-10(20-16-7)12(2,3)4/h5-6H2,1-4H3
InChIKeyPCZDESFDTZMQOF-UHFFFAOYSA-N
XLogP2.22
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116699811) is ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2noc(C(C)(C)C)n2)o1.
What is the InChIKey of ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is PCZDESFDTZMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-5-18-9(17)8-14-15-11(19-8)21-6-7-13-10(20-16-7)12(2,3)4/h5-6H2,1-4H3.
What are the key properties of ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).