methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate

C5H5BrN2O2S — CID 82389094

IUPACmethyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate
SMILESCOC(=O)Cc1nsc(Br)n1
InChIInChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3-7-5(6)11-8-3/h2H2,1H3
InChIKeyJAJJFJLBQUKCLJ-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.02
Rot. Bonds2

About methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate

methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate (PubChem CID 82389094) has the molecular formula C5H5BrN2O2S and a molecular weight of 237.08 g/mol. Its IUPAC name is methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate
PubChem CID82389094
Molecular FormulaC5H5BrN2O2S
Molecular Weight237.08 g/mol
Exact Mass235.93
IUPAC Namemethyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate
SMILESCOC(=O)Cc1nsc(Br)n1
InChIInChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3-7-5(6)11-8-3/h2H2,1H3
InChIKeyJAJJFJLBQUKCLJ-UHFFFAOYSA-N
XLogP1.02
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate (CID 82389094) is methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate is COC(=O)Cc1nsc(Br)n1.
What is the InChIKey of methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate?
The InChIKey is JAJJFJLBQUKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3-7-5(6)11-8-3/h2H2,1H3.
What are the key properties of methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate?
methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate has a molecular weight of 237.08 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate is sourced from PubChem (CID 82389094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).