3-oxo-1,2-benzothiazole-6-carboxylic acid

C8H5NO3S — CID 19076703

IUPAC3-oxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]sc2c1
InChIInChI=1S/C8H5NO3S/c10-7-5-2-1-4(8(11)12)3-6(5)13-9-7/h1-3H,(H,9,10)(H,11,12)
InChIKeyUIFVZJILFCVNFE-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.29
Rot. Bonds1

About 3-oxo-1,2-benzothiazole-6-carboxylic acid

3-oxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 19076703) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-oxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID19076703
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name3-oxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]sc2c1
InChIInChI=1S/C8H5NO3S/c10-7-5-2-1-4(8(11)12)3-6(5)13-9-7/h1-3H,(H,9,10)(H,11,12)
InChIKeyUIFVZJILFCVNFE-UHFFFAOYSA-N
XLogP1.29
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 353793
4-[[(3-Oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
CID 155520585
1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 14955937
Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
CID 5062203
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
2-Ethyl-1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazole-6-carboxylic acid
CID 28881485
2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid
CID 147988650
5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
CID 148527884
5-fluoro-2-methyl-3H-1,2-benzothiazole-6-carboxylic acid
CID 153359322
Ethyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 14955941
4-Carbamoyl-3-methylsulfanylbenzoic acid
CID 18926984
Methyl 3-Hydroxybenzo[d]isothiazole-6-carboxylate
CID 19076707

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 3-oxo-1,2-benzothiazole-6-carboxylic acid (CID 19076703) is 3-oxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 3-oxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 3-oxo-1,2-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2c(=O)[nH]sc2c1.
What is the InChIKey of 3-oxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is UIFVZJILFCVNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-7-5-2-1-4(8(11)12)3-6(5)13-9-7/h1-3H,(H,9,10)(H,11,12).
What are the key properties of 3-oxo-1,2-benzothiazole-6-carboxylic acid?
3-oxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 195.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 19076703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).