2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid

C10H7NO7S — CID 86068095

IUPAC2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)CN1C(=O)c2cc(C(=O)O)ccc2S1(=O)=O
InChIInChI=1S/C10H7NO7S/c12-8(13)4-11-9(14)6-3-5(10(15)16)1-2-7(6)19(11,17)18/h1-3H,4H2,(H,12,13)(H,15,16)
InChIKeyYTPILQDBHZWSGM-UHFFFAOYSA-N
MW285.23 g/mol
LogP-0.39
Rot. Bonds3

About 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid

2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid (PubChem CID 86068095) has the molecular formula C10H7NO7S and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
PubChem CID86068095
Molecular FormulaC10H7NO7S
Molecular Weight285.23 g/mol
Exact Mass284.99
IUPAC Name2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)CN1C(=O)c2cc(C(=O)O)ccc2S1(=O)=O
InChIInChI=1S/C10H7NO7S/c12-8(13)4-11-9(14)6-3-5(10(15)16)1-2-7(6)19(11,17)18/h1-3H,4H2,(H,12,13)(H,15,16)
InChIKeyYTPILQDBHZWSGM-UHFFFAOYSA-N
XLogP-0.39
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid (CID 86068095) is 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid is O=C(O)CN1C(=O)c2cc(C(=O)O)ccc2S1(=O)=O.
What is the InChIKey of 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is YTPILQDBHZWSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO7S/c12-8(13)4-11-9(14)6-3-5(10(15)16)1-2-7(6)19(11,17)18/h1-3H,4H2,(H,12,13)(H,15,16).
What are the key properties of 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 285.23 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 86068095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).