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

C8H7NO5S — CID 174919159

IUPAC1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(O)(O)NC2=O
InChIInChI=1S/C8H7NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h1-3,13-14H,(H,9,10)(H,11,12)
InChIKeyRNQCZYFJPVMVKP-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.15
Rot. Bonds1

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

1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 174919159) has the molecular formula C8H7NO5S and a molecular weight of 229.21 g/mol. Its IUPAC name is 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID174919159
Molecular FormulaC8H7NO5S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(O)(O)NC2=O
InChIInChI=1S/C8H7NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h1-3,13-14H,(H,9,10)(H,11,12)
InChIKeyRNQCZYFJPVMVKP-UHFFFAOYSA-N
XLogP1.15
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid (CID 174919159) is 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)S(O)(O)NC2=O.
What is the InChIKey of 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is RNQCZYFJPVMVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h1-3,13-14H,(H,9,10)(H,11,12).
What are the key properties of 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid?
1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 229.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 174919159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).