2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

C10H9NO5S — CID 28881485

IUPAC2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESCCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C10H9NO5S/c1-2-11-9(12)7-4-3-6(10(13)14)5-8(7)17(11,15)16/h3-5H,2H2,1H3,(H,13,14)
InChIKeyITXJWRLNYSGFTE-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.55
Rot. Bonds2

About 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 28881485) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID28881485
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESCCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C10H9NO5S/c1-2-11-9(12)7-4-3-6(10(13)14)5-8(7)17(11,15)16/h3-5H,2H2,1H3,(H,13,14)
InChIKeyITXJWRLNYSGFTE-UHFFFAOYSA-N
XLogP0.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (CID 28881485) is 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is ITXJWRLNYSGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-2-11-9(12)7-4-3-6(10(13)14)5-8(7)17(11,15)16/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 28881485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).