4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid

C9H8N2O2S — CID 123415120

IUPAC4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2snnc12
InChIInChI=1S/C9H8N2O2S/c1-2-5-3-6(9(12)13)4-7-8(5)10-11-14-7/h3-4H,2H2,1H3,(H,12,13)
InChIKeyYIGATWJKGAPNLE-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.95
Rot. Bonds2

About 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid

4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid (PubChem CID 123415120) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid
PubChem CID123415120
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2snnc12
InChIInChI=1S/C9H8N2O2S/c1-2-5-3-6(9(12)13)4-7-8(5)10-11-14-7/h3-4H,2H2,1H3,(H,12,13)
InChIKeyYIGATWJKGAPNLE-UHFFFAOYSA-N
XLogP1.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87417576
4-ethyl-1,2,3-benzothiadiazole
CID 57153328
2-acetamido-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87933707
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
7-ethyl-3-methyl-1H-indole-5-carboxylic acid
CID 83946499
7-amino-1,2,3-benzothiadiazole-5-carboxylic acid
CID 84665938
3-ethyl-5-(2-phenylethyl)benzoic acid
CID 142197554
4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
CID 130408549
8-ethylnaphthalene-2-carboxylic acid
CID 151555828
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
4-chloro-3-ethylbenzoic acid
CID 21412279

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid?
The IUPAC name of 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid (CID 123415120) is 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid.
What is the SMILES notation for 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid?
The canonical SMILES for 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid is CCc1cc(C(=O)O)cc2snnc12.
What is the InChIKey of 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid?
The InChIKey is YIGATWJKGAPNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-5-3-6(9(12)13)4-7-8(5)10-11-14-7/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid?
4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid is sourced from PubChem (CID 123415120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).