3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid

C10H10N2O2S — CID 83838731

IUPAC3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid
SMILESCCNc1nsc2cc(C(=O)O)ccc12
InChIInChI=1S/C10H10N2O2S/c1-2-11-9-7-4-3-6(10(13)14)5-8(7)15-12-9/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyCFMZDXCTFAUUHW-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.43
Rot. Bonds3

About 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid

3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid (PubChem CID 83838731) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid
PubChem CID83838731
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid
SMILESCCNc1nsc2cc(C(=O)O)ccc12
InChIInChI=1S/C10H10N2O2S/c1-2-11-9-7-4-3-6(10(13)14)5-8(7)15-12-9/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyCFMZDXCTFAUUHW-UHFFFAOYSA-N
XLogP2.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
3-(cyclopropylamino)-1,2-benzothiazole-5-carboxylic acid
CID 83841475
3-bromo-1,2-benzothiazole-5-carboxylic acid
CID 83844244
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677
4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
3-(ethylcarbamoyl)-1H-indazole-5-carboxylic acid
CID 70896193
2-(ethylsulfamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 114806422
7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
CID 10567335
3-diazenyl-4-(ethylamino)benzoic acid
CID 163431249

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid (CID 83838731) is 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid is CCNc1nsc2cc(C(=O)O)ccc12.
What is the InChIKey of 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is CFMZDXCTFAUUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-2-11-9-7-4-3-6(10(13)14)5-8(7)15-12-9/h3-5H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid?
3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 222.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 83838731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).