4-(bromomethyl)thiadiazole-5-carboxylic acid

C4H3BrN2O2S — CID 91113676

IUPAC4-(bromomethyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1CBr
InChIInChI=1S/C4H3BrN2O2S/c5-1-2-3(4(8)9)10-7-6-2/h1H2,(H,8,9)
InChIKeyDLNOFSWEQCCJBP-UHFFFAOYSA-N
MW223.05 g/mol
LogP1.13
Rot. Bonds2

About 4-(bromomethyl)thiadiazole-5-carboxylic acid

4-(bromomethyl)thiadiazole-5-carboxylic acid (PubChem CID 91113676) has the molecular formula C4H3BrN2O2S and a molecular weight of 223.05 g/mol. Its IUPAC name is 4-(bromomethyl)thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)thiadiazole-5-carboxylic acid
PubChem CID91113676
Molecular FormulaC4H3BrN2O2S
Molecular Weight223.05 g/mol
Exact Mass221.91
IUPAC Name4-(bromomethyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1CBr
InChIInChI=1S/C4H3BrN2O2S/c5-1-2-3(4(8)9)10-7-6-2/h1H2,(H,8,9)
InChIKeyDLNOFSWEQCCJBP-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214296
4-butylthiadiazole-5-carboxylic acid
CID 103691537
4-[(4-methoxyphenoxy)methyl]thiadiazole-5-carboxylic acid
CID 117214385
4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
CID 19885539
4-ethylthiadiazole-5-carboxamide
CID 45084470
4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone
CID 91578919
3-(5-bromothiadiazol-4-yl)propanoic acid
CID 84699845
4-ethylthiadiazole-5-carbonyl chloride
CID 18524959
4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid
CID 117214909
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80660823
(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511
[4-(bromomethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80678099

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)thiadiazole-5-carboxylic acid?
The IUPAC name of 4-(bromomethyl)thiadiazole-5-carboxylic acid (CID 91113676) is 4-(bromomethyl)thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)thiadiazole-5-carboxylic acid is O=C(O)c1snnc1CBr.
What is the InChIKey of 4-(bromomethyl)thiadiazole-5-carboxylic acid?
The InChIKey is DLNOFSWEQCCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O2S/c5-1-2-3(4(8)9)10-7-6-2/h1H2,(H,8,9).
What are the key properties of 4-(bromomethyl)thiadiazole-5-carboxylic acid?
4-(bromomethyl)thiadiazole-5-carboxylic acid has a molecular weight of 223.05 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)thiadiazole-5-carboxylic acid is sourced from PubChem (CID 91113676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).