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

C5H6BrN3O2S — CID 84707526

IUPAC3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid
SMILESNC(CC(=O)O)c1nnsc1Br
InChIInChI=1S/C5H6BrN3O2S/c6-5-4(8-9-12-5)2(7)1-3(10)11/h2H,1,7H2,(H,10,11)
InChIKeyMXHHHSUFOGOLLH-UHFFFAOYSA-N
MW252.09 g/mol
LogP0.78
Rot. Bonds3

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

3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid (PubChem CID 84707526) has the molecular formula C5H6BrN3O2S and a molecular weight of 252.09 g/mol. Its IUPAC name is 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid
PubChem CID84707526
Molecular FormulaC5H6BrN3O2S
Molecular Weight252.09 g/mol
Exact Mass250.94
IUPAC Name3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid
SMILESNC(CC(=O)O)c1nnsc1Br
InChIInChI=1S/C5H6BrN3O2S/c6-5-4(8-9-12-5)2(7)1-3(10)11/h2H,1,7H2,(H,10,11)
InChIKeyMXHHHSUFOGOLLH-UHFFFAOYSA-N
XLogP0.78
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid (CID 84707526) is 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid is NC(CC(=O)O)c1nnsc1Br.
What is the InChIKey of 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid?
The InChIKey is MXHHHSUFOGOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2S/c6-5-4(8-9-12-5)2(7)1-3(10)11/h2H,1,7H2,(H,10,11).
What are the key properties of 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid?
3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid has a molecular weight of 252.09 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromothiadiazol-4-yl)propanoic acid is sourced from PubChem (CID 84707526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).