ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate

C9H13N3O3S — CID 19317748

IUPACethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(CC(C)=O)ns1
InChIInChI=1S/C9H13N3O3S/c1-3-15-8(14)5-10-9-11-7(12-16-9)4-6(2)13/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyARYKHTZHGBZULK-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.64
Rot. Bonds6

About ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate

ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate (PubChem CID 19317748) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate
PubChem CID19317748
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(CC(C)=O)ns1
InChIInChI=1S/C9H13N3O3S/c1-3-15-8(14)5-10-9-11-7(12-16-9)4-6(2)13/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyARYKHTZHGBZULK-UHFFFAOYSA-N
XLogP0.64
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate (CID 19317748) is ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate is CCOC(=O)CNc1nc(CC(C)=O)ns1.
What is the InChIKey of ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
The InChIKey is ARYKHTZHGBZULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-3-15-8(14)5-10-9-11-7(12-16-9)4-6(2)13/h3-5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate?
ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate has a molecular weight of 243.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]amino]acetate is sourced from PubChem (CID 19317748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).