4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid

C12H11BrN2O4S2 — CID 114362175

IUPAC4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2nccs2)c1Br
InChIInChI=1S/C12H11BrN2O4S2/c1-7-4-8(12(16)17)5-9(11(7)13)21(18,19)15-6-10-14-2-3-20-10/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyGGBQBSMZQRLGBF-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.39
Rot. Bonds5

About 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid

4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 114362175) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
PubChem CID114362175
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2nccs2)c1Br
InChIInChI=1S/C12H11BrN2O4S2/c1-7-4-8(12(16)17)5-9(11(7)13)21(18,19)15-6-10-14-2-3-20-10/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyGGBQBSMZQRLGBF-UHFFFAOYSA-N
XLogP2.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119
5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
5-amino-4-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625413
2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110738865
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
2-methoxy-4,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440479
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid (CID 114362175) is 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCc2nccs2)c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is GGBQBSMZQRLGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-7-4-8(12(16)17)5-9(11(7)13)21(18,19)15-6-10-14-2-3-20-10/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 391.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 114362175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).