3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid

C10H9NO3S — CID 22390083

IUPAC3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2sc(=O)n(C)c12
InChIInChI=1S/C10H9NO3S/c1-5-6(9(12)13)3-4-7-8(5)11(2)10(14)15-7/h3-4H,1-2H3,(H,12,13)
InChIKeyJKBJFBCHHBOXLD-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.61
Rot. Bonds1

About 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid

3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid (PubChem CID 22390083) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid
PubChem CID22390083
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2sc(=O)n(C)c12
InChIInChI=1S/C10H9NO3S/c1-5-6(9(12)13)3-4-7-8(5)11(2)10(14)15-7/h3-4H,1-2H3,(H,12,13)
InChIKeyJKBJFBCHHBOXLD-UHFFFAOYSA-N
XLogP1.61
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid (CID 22390083) is 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid is Cc1c(C(=O)O)ccc2sc(=O)n(C)c12.
What is the InChIKey of 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is JKBJFBCHHBOXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-5-6(9(12)13)3-4-7-8(5)11(2)10(14)15-7/h3-4H,1-2H3,(H,12,13).
What are the key properties of 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid?
3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 22390083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).