4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid

C16H14N2O4S2 — CID 71362240

IUPAC4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)sc2c1
InChIInChI=1S/C16H14N2O4S2/c1-9-3-6-12-13(7-9)23-16(17-12)18-24(21,22)14-8-11(15(19)20)5-4-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXRTMOOHPBKGRJI-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.41
Rot. Bonds4

About 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid

4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid (PubChem CID 71362240) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
PubChem CID71362240
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)sc2c1
InChIInChI=1S/C16H14N2O4S2/c1-9-3-6-12-13(7-9)23-16(17-12)18-24(21,22)14-8-11(15(19)20)5-4-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXRTMOOHPBKGRJI-UHFFFAOYSA-N
XLogP3.41
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 7573756
2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate
CID 54694024
2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 39855236
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
2-(ethylsulfamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 114806422
2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-3-sulfonamide
CID 43415015
1-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
CID 42284864
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
2-(cyclopropylsulfonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348399
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
CID 60661212
2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 35764710

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid (CID 71362240) is 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid is Cc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)sc2c1.
What is the InChIKey of 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The InChIKey is XRTMOOHPBKGRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-9-3-6-12-13(7-9)23-16(17-12)18-24(21,22)14-8-11(15(19)20)5-4-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 71362240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).