methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate

C8H9N3O2S — CID 67420161

IUPACmethyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate
SMILESCOC(=O)C(C)c1cn2ncsc2n1
InChIInChI=1S/C8H9N3O2S/c1-5(7(12)13-2)6-3-11-8(10-6)14-4-9-11/h3-5H,1-2H3
InChIKeyXPQSRKXKKLLDBT-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.07
Rot. Bonds2

About methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate

methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate (PubChem CID 67420161) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate
PubChem CID67420161
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Namemethyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate
SMILESCOC(=O)C(C)c1cn2ncsc2n1
InChIInChI=1S/C8H9N3O2S/c1-5(7(12)13-2)6-3-11-8(10-6)14-4-9-11/h3-5H,1-2H3
InChIKeyXPQSRKXKKLLDBT-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate?
The IUPAC name of methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate (CID 67420161) is methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate.
What is the SMILES notation for methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate?
The canonical SMILES for methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate is COC(=O)C(C)c1cn2ncsc2n1.
What is the InChIKey of methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate?
The InChIKey is XPQSRKXKKLLDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-5(7(12)13-2)6-3-11-8(10-6)14-4-9-11/h3-5H,1-2H3.
What are the key properties of methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate?
methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate has a molecular weight of 211.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imidazo[2,1-b][1,3,4]thiadiazol-6-ylpropanoate is sourced from PubChem (CID 67420161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).