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

C12H11BrN2O4S2 — CID 81479869

IUPAC3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C12H11BrN2O4S2/c1-7-10(13)2-8(12(16)17)3-11(7)21(18,19)15-4-9-5-20-6-14-9/h2-3,5-6,15H,4H2,1H3,(H,16,17)
InChIKeyBWQYOIMTHXMNTI-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.39
Rot. Bonds5

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

3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid (PubChem CID 81479869) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
PubChem CID81479869
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C12H11BrN2O4S2/c1-7-10(13)2-8(12(16)17)3-11(7)21(18,19)15-4-9-5-20-6-14-9/h2-3,5-6,15H,4H2,1H3,(H,16,17)
InChIKeyBWQYOIMTHXMNTI-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-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81481714
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
5-methyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 55260464
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 113265359
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid (CID 81479869) is 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCc1cscn1.
What is the InChIKey of 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid?
The InChIKey is BWQYOIMTHXMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-7-10(13)2-8(12(16)17)3-11(7)21(18,19)15-4-9-5-20-6-14-9/h2-3,5-6,15H,4H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid?
3-bromo-4-methyl-5-(1,3-thiazol-4-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 3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 81479869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).