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

C17H14N2O6S2 — CID 108782581

IUPAC4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
SMILESCCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C17H14N2O6S2/c1-2-25-16(22)11-5-8-13-14(9-11)26-17(18-13)19-27(23,24)12-6-3-10(4-7-12)15(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyJVUTVYZUWSJFBR-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.97
Rot. Bonds6

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

4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid (PubChem CID 108782581) has the molecular formula C17H14N2O6S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
PubChem CID108782581
Molecular FormulaC17H14N2O6S2
Molecular Weight406.44 g/mol
Exact Mass406.03
IUPAC Name4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
SMILESCCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C17H14N2O6S2/c1-2-25-16(22)11-5-8-13-14(9-11)26-17(18-13)19-27(23,24)12-6-3-10(4-7-12)15(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyJVUTVYZUWSJFBR-UHFFFAOYSA-N
XLogP2.97
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid with MolForge

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Related Compounds

ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41321816
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
2-(ethylsulfamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 114806422
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 7573756
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate
CID 19258840
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 41147982

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid (CID 108782581) is 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid is CCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The InChIKey is JVUTVYZUWSJFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S2/c1-2-25-16(22)11-5-8-13-14(9-11)26-17(18-13)19-27(23,24)12-6-3-10(4-7-12)15(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 108782581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).