ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate

C13H17N3O3S — CID 79474595

IUPACethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(Cc2csc(C)n2)no1
InChIInChI=1S/C13H17N3O3S/c1-4-10(13(17)18-5-2)12-15-11(16-19-12)6-9-7-20-8(3)14-9/h7,10H,4-6H2,1-3H3
InChIKeyWBIYYBPTRRLQJE-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79474595) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79474595
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(Cc2csc(C)n2)no1
InChIInChI=1S/C13H17N3O3S/c1-4-10(13(17)18-5-2)12-15-11(16-19-12)6-9-7-20-8(3)14-9/h7,10H,4-6H2,1-3H3
InChIKeyWBIYYBPTRRLQJE-UHFFFAOYSA-N
XLogP2.48
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 79474595) is ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(Cc2csc(C)n2)no1.
What is the InChIKey of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is WBIYYBPTRRLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-10(13(17)18-5-2)12-15-11(16-19-12)6-9-7-20-8(3)14-9/h7,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 295.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79474595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).