4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid

C11H8BrN3O3S — CID 54933005

IUPAC4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
SMILESCc1nnsc1C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H8BrN3O3S/c1-5-9(19-15-14-5)10(16)13-8-4-6(12)2-3-7(8)11(17)18/h2-4H,1H3,(H,13,16)(H,17,18)
InChIKeyDLIOYXUPUYNVEU-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid

4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid (PubChem CID 54933005) has the molecular formula C11H8BrN3O3S and a molecular weight of 342.17 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
PubChem CID54933005
Molecular FormulaC11H8BrN3O3S
Molecular Weight342.17 g/mol
Exact Mass340.95
IUPAC Name4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
SMILESCc1nnsc1C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H8BrN3O3S/c1-5-9(19-15-14-5)10(16)13-8-4-6(12)2-3-7(8)11(17)18/h2-4H,1H3,(H,13,16)(H,17,18)
InChIKeyDLIOYXUPUYNVEU-UHFFFAOYSA-N
XLogP2.56
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-5-fluorophenyl)-4-methylthiadiazole-5-carboxamide
CID 103579445
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 114030937
2-fluoro-5-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54926713
4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 60915841
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
N-(2-acetylphenyl)-4-methylthiadiazole-5-carboxamide
CID 7576719
N-(4-amino-2,5-dimethylphenyl)-4-methylthiadiazole-5-carboxamide
CID 103144442
N-(2-bromo-3-chlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 103479705
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
4-bromo-2-[(3-methylpyridine-2-carbonyl)amino]benzoic acid
CID 62338930
3-bromo-4-[(4-methylthiadiazole-5-carbonyl)amino]benzenesulfonyl chloride
CID 65199616

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid (CID 54933005) is 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid is Cc1nnsc1C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is DLIOYXUPUYNVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3S/c1-5-9(19-15-14-5)10(16)13-8-4-6(12)2-3-7(8)11(17)18/h2-4H,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid?
4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 342.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 54933005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).