2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid

C4H3BrN2O2S — CID 82392078

IUPAC2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid
SMILESO=C(O)Cc1nsc(Br)n1
InChIInChI=1S/C4H3BrN2O2S/c5-4-6-2(7-10-4)1-3(8)9/h1H2,(H,8,9)
InChIKeyHOKLHFYXFCUMKA-UHFFFAOYSA-N
MW223.05 g/mol
LogP0.93
Rot. Bonds2

About 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid

2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid (PubChem CID 82392078) has the molecular formula C4H3BrN2O2S and a molecular weight of 223.05 g/mol. Its IUPAC name is 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid
PubChem CID82392078
Molecular FormulaC4H3BrN2O2S
Molecular Weight223.05 g/mol
Exact Mass221.91
IUPAC Name2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid
SMILESO=C(O)Cc1nsc(Br)n1
InChIInChI=1S/C4H3BrN2O2S/c5-4-6-2(7-10-4)1-3(8)9/h1H2,(H,8,9)
InChIKeyHOKLHFYXFCUMKA-UHFFFAOYSA-N
XLogP0.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid?
The IUPAC name of 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid (CID 82392078) is 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid is O=C(O)Cc1nsc(Br)n1.
What is the InChIKey of 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid?
The InChIKey is HOKLHFYXFCUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O2S/c5-4-6-2(7-10-4)1-3(8)9/h1H2,(H,8,9).
What are the key properties of 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid?
2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid has a molecular weight of 223.05 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetic acid is sourced from PubChem (CID 82392078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).