1,2,3-benzothiadiazole-7-carboxylate

C7H3N2O2S- — CID 19065831

IUPAC1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C([O-])c1cccc2nnsc12
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)/p-1
InChIKeyCOAIOOWBEPAOFY-UHFFFAOYSA-M
MW179.18 g/mol
LogP0.05
Rot. Bonds1

About 1,2,3-benzothiadiazole-7-carboxylate

1,2,3-benzothiadiazole-7-carboxylate (PubChem CID 19065831) has the molecular formula C7H3N2O2S- and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-7-carboxylate.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-7-carboxylate
PubChem CID19065831
Molecular FormulaC7H3N2O2S-
Molecular Weight179.18 g/mol
Exact Mass178.99
IUPAC Name1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C([O-])c1cccc2nnsc12
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)/p-1
InChIKeyCOAIOOWBEPAOFY-UHFFFAOYSA-M
XLogP0.05
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3-benzothiadiazole-7-carbonyl bromide
CID 22123562
methanethioyl 1,2,3-benzothiadiazole-7-carboxylate
CID 21192882
N-phenyl-1,2,3-benzothiadiazole-7-carboxamide
CID 22403366
(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 159390783
1,2,3-benzothiadiazol-7-ol
CID 83680193
ethane;7-methyl-1,2,3-benzothiadiazole
CID 145493236
naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate
CID 22403369
(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate
CID 19088744
N-[cyano(propan-2-ylsulfanyl)methyl]-1,2,3-benzothiadiazole-7-carboxamide
CID 19987326
7-bromo-1,2,3-benzothiadiazole
CID 66760521
1,2,3-benzothiadiazol-7-ylmethanamine
CID 19784590
trimagnesium;phthalate
CID 142758668

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-7-carboxylate?
The IUPAC name of 1,2,3-benzothiadiazole-7-carboxylate (CID 19065831) is 1,2,3-benzothiadiazole-7-carboxylate.
What is the SMILES notation for 1,2,3-benzothiadiazole-7-carboxylate?
The canonical SMILES for 1,2,3-benzothiadiazole-7-carboxylate is O=C([O-])c1cccc2nnsc12.
What is the InChIKey of 1,2,3-benzothiadiazole-7-carboxylate?
The InChIKey is COAIOOWBEPAOFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)/p-1.
What are the key properties of 1,2,3-benzothiadiazole-7-carboxylate?
1,2,3-benzothiadiazole-7-carboxylate has a molecular weight of 179.18 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-7-carboxylate is sourced from PubChem (CID 19065831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).