ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate

C7H9N3O3S — CID 22726959

IUPACethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1nc(CC=O)ns1
InChIInChI=1S/C7H9N3O3S/c1-2-13-7(12)9-6-8-5(3-4-11)10-14-6/h4H,2-3H2,1H3,(H,8,9,10,12)
InChIKeyRXBAHQNHMIDTBC-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.85
Rot. Bonds4

About ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate

ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate (PubChem CID 22726959) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
PubChem CID22726959
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Nameethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1nc(CC=O)ns1
InChIInChI=1S/C7H9N3O3S/c1-2-13-7(12)9-6-8-5(3-4-11)10-14-6/h4H,2-3H2,1H3,(H,8,9,10,12)
InChIKeyRXBAHQNHMIDTBC-UHFFFAOYSA-N
XLogP0.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate (CID 22726959) is ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate is CCOC(=O)Nc1nc(CC=O)ns1.
What is the InChIKey of ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The InChIKey is RXBAHQNHMIDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-2-13-7(12)9-6-8-5(3-4-11)10-14-6/h4H,2-3H2,1H3,(H,8,9,10,12).
What are the key properties of ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate has a molecular weight of 215.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate is sourced from PubChem (CID 22726959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).