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

C6H7N3O3S — CID 21458519

IUPACmethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCOC(=O)Nc1nc(CC=O)ns1
InChIInChI=1S/C6H7N3O3S/c1-12-6(11)8-5-7-4(2-3-10)9-13-5/h3H,2H2,1H3,(H,7,8,9,11)
InChIKeyLDASBXVOGVYLEF-UHFFFAOYSA-N
MW201.21 g/mol
LogP0.46
Rot. Bonds3

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

methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate (PubChem CID 21458519) has the molecular formula C6H7N3O3S and a molecular weight of 201.21 g/mol. Its IUPAC name is methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
PubChem CID21458519
Molecular FormulaC6H7N3O3S
Molecular Weight201.21 g/mol
Exact Mass201.02
IUPAC Namemethyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCOC(=O)Nc1nc(CC=O)ns1
InChIInChI=1S/C6H7N3O3S/c1-12-6(11)8-5-7-4(2-3-10)9-13-5/h3H,2H2,1H3,(H,7,8,9,11)
InChIKeyLDASBXVOGVYLEF-UHFFFAOYSA-N
XLogP0.46
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 50.46
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 methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The IUPAC name of methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate (CID 21458519) is methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The canonical SMILES for methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate is COC(=O)Nc1nc(CC=O)ns1.
What is the InChIKey of methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The InChIKey is LDASBXVOGVYLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3S/c1-12-6(11)8-5-7-4(2-3-10)9-13-5/h3H,2H2,1H3,(H,7,8,9,11).
What are the key properties of methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate?
methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate has a molecular weight of 201.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate is sourced from PubChem (CID 21458519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).