1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid

C10H10N2O7S2 — CID 43552521

IUPAC1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
SMILESNS(=O)(=O)CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C10H10N2O7S2/c11-20(16,17)4-3-12-9(13)7-2-1-6(10(14)15)5-8(7)21(12,18)19/h1-2,5H,3-4H2,(H,14,15)(H2,11,16,17)
InChIKeyQIKIWRUKLDVAOJ-UHFFFAOYSA-N
MW334.33 g/mol
LogP-1.18
Rot. Bonds4

About 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid

1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid (PubChem CID 43552521) has the molecular formula C10H10N2O7S2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
PubChem CID43552521
Molecular FormulaC10H10N2O7S2
Molecular Weight334.33 g/mol
Exact Mass333.99
IUPAC Name1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
SMILESNS(=O)(=O)CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C10H10N2O7S2/c11-20(16,17)4-3-12-9(13)7-2-1-6(10(14)15)5-8(7)21(12,18)19/h1-2,5H,3-4H2,(H,14,15)(H2,11,16,17)
InChIKeyQIKIWRUKLDVAOJ-UHFFFAOYSA-N
XLogP-1.18
TPSA151.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 62641279
6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093276
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119206140
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
CID 116615847
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid (CID 43552521) is 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid is NS(=O)(=O)CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is QIKIWRUKLDVAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S2/c11-20(16,17)4-3-12-9(13)7-2-1-6(10(14)15)5-8(7)21(12,18)19/h1-2,5H,3-4H2,(H,14,15)(H2,11,16,17).
What are the key properties of 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid?
1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 43552521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).