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

C10H8BrN3O4S2 — CID 79568457

IUPAC3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)Nc2nncs2)cc1C(=O)O
InChIInChI=1S/C10H8BrN3O4S2/c1-5-7(9(15)16)2-6(3-8(5)11)20(17,18)14-10-13-12-4-19-10/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyDXYZJZOMTUUWJZ-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.11
Rot. Bonds4

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

3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid (PubChem CID 79568457) has the molecular formula C10H8BrN3O4S2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid
PubChem CID79568457
Molecular FormulaC10H8BrN3O4S2
Molecular Weight378.23 g/mol
Exact Mass376.91
IUPAC Name3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)Nc2nncs2)cc1C(=O)O
InChIInChI=1S/C10H8BrN3O4S2/c1-5-7(9(15)16)2-6(3-8(5)11)20(17,18)14-10-13-12-4-19-10/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyDXYZJZOMTUUWJZ-UHFFFAOYSA-N
XLogP2.11
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
4-bromo-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 5049984
3-amino-5-chloro-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 28529159
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
5-(aminomethyl)-3-bromo-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081247
3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79576098
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid (CID 79568457) is 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid is Cc1c(Br)cc(S(=O)(=O)Nc2nncs2)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid?
The InChIKey is DXYZJZOMTUUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O4S2/c1-5-7(9(15)16)2-6(3-8(5)11)20(17,18)14-10-13-12-4-19-10/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid?
3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid has a molecular weight of 378.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 79568457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).