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

C13H14N2O4S2 — CID 61074119

IUPAC3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2nccs2)c1C
InChIInChI=1S/C13H14N2O4S2/c1-8-5-10(13(16)17)6-11(9(8)2)21(18,19)15-7-12-14-3-4-20-12/h3-6,15H,7H2,1-2H3,(H,16,17)
InChIKeyXEACAGBGHSBUJA-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.94
Rot. Bonds5

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

3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 61074119) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
PubChem CID61074119
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2nccs2)c1C
InChIInChI=1S/C13H14N2O4S2/c1-8-5-10(13(16)17)6-11(9(8)2)21(18,19)15-7-12-14-3-4-20-12/h3-6,15H,7H2,1-2H3,(H,16,17)
InChIKeyXEACAGBGHSBUJA-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

4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110738865
5-chloro-3-(hydroxymethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 82890856
2-methoxy-4,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440479
3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
CID 60999441
5-amino-4-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625413
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 115588816
3,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110446621
2,6-difluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61285438
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid (CID 61074119) is 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCc2nccs2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is XEACAGBGHSBUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-8-5-10(13(16)17)6-11(9(8)2)21(18,19)15-7-12-14-3-4-20-12/h3-6,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid?
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)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 3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 61074119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).