ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C8H7N3O3S — CID 13466425

IUPACethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2scnn12
InChIInChI=1S/C8H7N3O3S/c1-2-14-7(13)5-3-6(12)10-8-11(5)9-4-15-8/h3-4H,2H2,1H3
InChIKeyRKAVWDVLDFITNL-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.33
Rot. Bonds2

About ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 13466425) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID13466425
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Nameethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2scnn12
InChIInChI=1S/C8H7N3O3S/c1-2-14-7(13)5-3-6(12)10-8-11(5)9-4-15-8/h3-4H,2H2,1H3
InChIKeyRKAVWDVLDFITNL-UHFFFAOYSA-N
XLogP0.33
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 13466425) is ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2scnn12.
What is the InChIKey of ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is RKAVWDVLDFITNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c1-2-14-7(13)5-3-6(12)10-8-11(5)9-4-15-8/h3-4H,2H2,1H3.
What are the key properties of ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 225.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 13466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).