3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid

C10H8BrN3O2S — CID 65268301

IUPAC3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
SMILESCc1nsc(Nc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C10H8BrN3O2S/c1-5-12-10(17-14-5)13-8-3-2-6(9(15)16)4-7(8)11/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyZSUDWRFCLGSHGG-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.05
Rot. Bonds3

About 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid

3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid (PubChem CID 65268301) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
PubChem CID65268301
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC Name3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
SMILESCc1nsc(Nc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C10H8BrN3O2S/c1-5-12-10(17-14-5)13-8-3-2-6(9(15)16)4-7(8)11/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyZSUDWRFCLGSHGG-UHFFFAOYSA-N
XLogP3.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 65270789
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855
3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333268
5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 114892111
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 82800798
3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 82801089
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
5-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyridine-2-carboxylic acid
CID 113246377
3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65270688
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
CID 64589353
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid (CID 65268301) is 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid is Cc1nsc(Nc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
The InChIKey is ZSUDWRFCLGSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c1-5-12-10(17-14-5)13-8-3-2-6(9(15)16)4-7(8)11/h2-4H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid?
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid has a molecular weight of 314.16 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 65268301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).