5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid

C14H10N2O4S2 — CID 70538450

IUPAC5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1C(=O)O
InChIInChI=1S/C14H10N2O4S2/c15-22(19,20)12-6-5-8(7-9(12)14(17)18)13-16-10-3-1-2-4-11(10)21-13/h1-7H,(H,17,18)(H2,15,19,20)
InChIKeyXOGJNMLXCQLTNM-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.31
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid

5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid (PubChem CID 70538450) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid
PubChem CID70538450
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1C(=O)O
InChIInChI=1S/C14H10N2O4S2/c15-22(19,20)12-6-5-8(7-9(12)14(17)18)13-16-10-3-1-2-4-11(10)21-13/h1-7H,(H,17,18)(H2,15,19,20)
InChIKeyXOGJNMLXCQLTNM-UHFFFAOYSA-N
XLogP2.31
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
CID 58937065
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)-3-(2-sulfamoylphenyl)sulfonylbenzamide
CID 142784637
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid (CID 70538450) is 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid is NS(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1C(=O)O.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid?
The InChIKey is XOGJNMLXCQLTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c15-22(19,20)12-6-5-8(7-9(12)14(17)18)13-16-10-3-1-2-4-11(10)21-13/h1-7H,(H,17,18)(H2,15,19,20).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid?
5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid has a molecular weight of 334.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid is sourced from PubChem (CID 70538450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).