3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid

C17H16N2O5S2 — CID 7573756

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCOc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)sc2c1
InChIInChI=1S/C17H16N2O5S2/c1-3-24-12-6-7-13-14(9-12)25-17(18-13)19-26(22,23)15-8-11(16(20)21)5-4-10(15)2/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBNRZHVFXXXROMB-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.50
Rot. Bonds6

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

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 7573756) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID7573756
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCOc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)sc2c1
InChIInChI=1S/C17H16N2O5S2/c1-3-24-12-6-7-13-14(9-12)25-17(18-13)19-26(22,23)15-8-11(16(20)21)5-4-10(15)2/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBNRZHVFXXXROMB-UHFFFAOYSA-N
XLogP3.50
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzenesulfonamide
CID 57411915
N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 83085276
3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-methylbenzamide
CID 170506052
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79518268
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
2-(ethylsulfamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 114806422
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825553

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid (CID 7573756) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid is CCOc1ccc2nc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)sc2c1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is BNRZHVFXXXROMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-3-24-12-6-7-13-14(9-12)25-17(18-13)19-26(22,23)15-8-11(16(20)21)5-4-10(15)2/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 7573756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).