3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid

C10H10N2O2S — CID 83838727

IUPAC3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid
SMILESCN(C)c1nsc2ccc(C(=O)O)cc12
InChIInChI=1S/C10H10N2O2S/c1-12(2)9-7-5-6(10(13)14)3-4-8(7)15-11-9/h3-5H,1-2H3,(H,13,14)
InChIKeyDUKIGDLBNOFYPN-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.06
Rot. Bonds2

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

3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid (PubChem CID 83838727) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid
PubChem CID83838727
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid
SMILESCN(C)c1nsc2ccc(C(=O)O)cc12
InChIInChI=1S/C10H10N2O2S/c1-12(2)9-7-5-6(10(13)14)3-4-8(7)15-11-9/h3-5H,1-2H3,(H,13,14)
InChIKeyDUKIGDLBNOFYPN-UHFFFAOYSA-N
XLogP2.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid (CID 83838727) is 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid is CN(C)c1nsc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is DUKIGDLBNOFYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-12(2)9-7-5-6(10(13)14)3-4-8(7)15-11-9/h3-5H,1-2H3,(H,13,14).
What are the key properties of 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid?
3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 222.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 83838727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).