3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid

C8H6N2O4S — CID 84790864

IUPAC3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid
SMILESNC1=NS(=O)(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C8H6N2O4S/c9-7-5-2-1-4(8(11)12)3-6(5)15(13,14)10-7/h1-3H,(H2,9,10)(H,11,12)
InChIKeyLCMWACCLANLKBH-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.21
Rot. Bonds1

About 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid

3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 84790864) has the molecular formula C8H6N2O4S and a molecular weight of 226.21 g/mol. Its IUPAC name is 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID84790864
Molecular FormulaC8H6N2O4S
Molecular Weight226.21 g/mol
Exact Mass226.00
IUPAC Name3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid
SMILESNC1=NS(=O)(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C8H6N2O4S/c9-7-5-2-1-4(8(11)12)3-6(5)15(13,14)10-7/h1-3H,(H2,9,10)(H,11,12)
InChIKeyLCMWACCLANLKBH-UHFFFAOYSA-N
XLogP-0.21
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid
CID 84799515
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 61299920
1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
CID 43552521
4,5-dihydro-1H-benzo[g]indazole-7-carboxylic acid
CID 139432787
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
oxophosphane;terephthalic acid
CID 175391404
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
CID 101463764
3-amino-4-hydroxybenzoic acid
CID 161134080
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid (CID 84790864) is 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid is NC1=NS(=O)(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is LCMWACCLANLKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4S/c9-7-5-2-1-4(8(11)12)3-6(5)15(13,14)10-7/h1-3H,(H2,9,10)(H,11,12).
What are the key properties of 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid?
3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 226.21 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 84790864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).