3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid

C9H6BrN3O2S — CID 65270789

IUPAC3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncns2)c(Br)c1
InChIInChI=1S/C9H6BrN3O2S/c10-6-3-5(8(14)15)1-2-7(6)13-9-11-4-12-16-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyQGGGXPHVURSQPR-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.74
Rot. Bonds3

About 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid

3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid (PubChem CID 65270789) has the molecular formula C9H6BrN3O2S and a molecular weight of 300.14 g/mol. Its IUPAC name is 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
PubChem CID65270789
Molecular FormulaC9H6BrN3O2S
Molecular Weight300.14 g/mol
Exact Mass298.94
IUPAC Name3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncns2)c(Br)c1
InChIInChI=1S/C9H6BrN3O2S/c10-6-3-5(8(14)15)1-2-7(6)13-9-11-4-12-16-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyQGGGXPHVURSQPR-UHFFFAOYSA-N
XLogP2.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65268301
3-bromo-4-[(6-ethoxypyrimidin-4-yl)amino]benzoic acid
CID 66318783
3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 82801089
2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 65270142
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
CID 64589353
2-bromoterephthalic acid;dihydrochloride
CID 175123722
3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333268
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 82800798
3-bromo-4-(prop-2-ynoxyamino)benzoic acid
CID 130632592
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid (CID 65270789) is 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncns2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
The InChIKey is QGGGXPHVURSQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O2S/c10-6-3-5(8(14)15)1-2-7(6)13-9-11-4-12-16-9/h1-4H,(H,14,15)(H,11,12,13).
What are the key properties of 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid?
3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid has a molecular weight of 300.14 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid is sourced from PubChem (CID 65270789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).