ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate

C8H9N3O2S — CID 13426068

IUPACethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2scnn12
InChIInChI=1S/C8H9N3O2S/c1-3-13-7(12)6-5(2)10-8-11(6)9-4-14-8/h4H,3H2,1-2H3
InChIKeyCMTNBEZMJKZYDM-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.28
Rot. Bonds2

About ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate

ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate (PubChem CID 13426068) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate
PubChem CID13426068
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Nameethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2scnn12
InChIInChI=1S/C8H9N3O2S/c1-3-13-7(12)6-5(2)10-8-11(6)9-4-14-8/h4H,3H2,1-2H3
InChIKeyCMTNBEZMJKZYDM-UHFFFAOYSA-N
XLogP1.28
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate?
The IUPAC name of ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate (CID 13426068) is ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate is CCOC(=O)c1c(C)nc2scnn12.
What is the InChIKey of ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate?
The InChIKey is CMTNBEZMJKZYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-3-13-7(12)6-5(2)10-8-11(6)9-4-14-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate?
ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate has a molecular weight of 211.25 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate is sourced from PubChem (CID 13426068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).