3-(5-bromothiadiazol-4-yl)propanoic acid

C5H5BrN2O2S — CID 84699845

IUPAC3-(5-bromothiadiazol-4-yl)propanoic acid
SMILESO=C(O)CCc1nnsc1Br
InChIInChI=1S/C5H5BrN2O2S/c6-5-3(7-8-11-5)1-2-4(9)10/h1-2H2,(H,9,10)
InChIKeyWSJYUIBOOCZHGO-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.32
Rot. Bonds3

About 3-(5-bromothiadiazol-4-yl)propanoic acid

3-(5-bromothiadiazol-4-yl)propanoic acid (PubChem CID 84699845) has the molecular formula C5H5BrN2O2S and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-(5-bromothiadiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromothiadiazol-4-yl)propanoic acid
PubChem CID84699845
Molecular FormulaC5H5BrN2O2S
Molecular Weight237.08 g/mol
Exact Mass235.93
IUPAC Name3-(5-bromothiadiazol-4-yl)propanoic acid
SMILESO=C(O)CCc1nnsc1Br
InChIInChI=1S/C5H5BrN2O2S/c6-5-3(7-8-11-5)1-2-4(9)10/h1-2H2,(H,9,10)
InChIKeyWSJYUIBOOCZHGO-UHFFFAOYSA-N
XLogP1.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiadiazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-bromothiadiazol-4-yl)propanoic acid (CID 84699845) is 3-(5-bromothiadiazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromothiadiazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-bromothiadiazol-4-yl)propanoic acid is O=C(O)CCc1nnsc1Br.
What is the InChIKey of 3-(5-bromothiadiazol-4-yl)propanoic acid?
The InChIKey is WSJYUIBOOCZHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2S/c6-5-3(7-8-11-5)1-2-4(9)10/h1-2H2,(H,9,10).
What are the key properties of 3-(5-bromothiadiazol-4-yl)propanoic acid?
3-(5-bromothiadiazol-4-yl)propanoic acid has a molecular weight of 237.08 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiadiazol-4-yl)propanoic acid is sourced from PubChem (CID 84699845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).