ethyl 2H-1,3,4-thiadiazole-3-carboxylate

C5H8N2O2S — CID 139756980

IUPACethyl 2H-1,3,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)N1CSC=N1
InChIInChI=1S/C5H8N2O2S/c1-2-9-5(8)7-4-10-3-6-7/h3H,2,4H2,1H3
InChIKeyXWSBKGAMVKZHSU-UHFFFAOYSA-N
MW160.20 g/mol
LogP1.09
Rot. Bonds1

About ethyl 2H-1,3,4-thiadiazole-3-carboxylate

ethyl 2H-1,3,4-thiadiazole-3-carboxylate (PubChem CID 139756980) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is ethyl 2H-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2H-1,3,4-thiadiazole-3-carboxylate
PubChem CID139756980
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Nameethyl 2H-1,3,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)N1CSC=N1
InChIInChI=1S/C5H8N2O2S/c1-2-9-5(8)7-4-10-3-6-7/h3H,2,4H2,1H3
InChIKeyXWSBKGAMVKZHSU-UHFFFAOYSA-N
XLogP1.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2H-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of ethyl 2H-1,3,4-thiadiazole-3-carboxylate (CID 139756980) is ethyl 2H-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 2H-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 2H-1,3,4-thiadiazole-3-carboxylate is CCOC(=O)N1CSC=N1.
What is the InChIKey of ethyl 2H-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is XWSBKGAMVKZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-2-9-5(8)7-4-10-3-6-7/h3H,2,4H2,1H3.
What are the key properties of ethyl 2H-1,3,4-thiadiazole-3-carboxylate?
ethyl 2H-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 160.20 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 139756980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).