2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid

C13H14N2O4S2 — CID 61066738

IUPAC2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1nc(CNS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cs1
InChIInChI=1S/C13H14N2O4S2/c1-8-3-4-11(5-12(8)13(16)17)21(18,19)14-6-10-7-20-9(2)15-10/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyGGSZJXMPBZQIRO-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.94
Rot. Bonds5

About 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid

2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 61066738) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
PubChem CID61066738
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1nc(CNS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cs1
InChIInChI=1S/C13H14N2O4S2/c1-8-3-4-11(5-12(8)13(16)17)21(18,19)14-6-10-7-20-9(2)15-10/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyGGSZJXMPBZQIRO-UHFFFAOYSA-N
XLogP1.94
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 55922717
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 7152309
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 65481025
5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61284002
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
methyl 2-[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenoxy]acetate
CID 100814263
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
2,4,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3238536
2-hydroxy-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid (CID 61066738) is 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid is Cc1nc(CNS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cs1.
What is the InChIKey of 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is GGSZJXMPBZQIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-8-3-4-11(5-12(8)13(16)17)21(18,19)14-6-10-7-20-9(2)15-10/h3-5,7,14H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61066738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).