1-(1,2,3-benzothiadiazol-7-yl)ethanone

C8H6N2OS — CID 816703

IUPAC1-(1,2,3-benzothiadiazol-7-yl)ethanone
SMILESCC(=O)c1cccc2nnsc12
InChIInChI=1S/C8H6N2OS/c1-5(11)6-3-2-4-7-8(6)12-10-9-7/h2-4H,1H3
InChIKeyGIBHMNPRELDLPC-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.89
Rot. Bonds1

About 1-(1,2,3-benzothiadiazol-7-yl)ethanone

1-(1,2,3-benzothiadiazol-7-yl)ethanone (PubChem CID 816703) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-7-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-7-yl)ethanone
PubChem CID816703
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name1-(1,2,3-benzothiadiazol-7-yl)ethanone
SMILESCC(=O)c1cccc2nnsc12
InChIInChI=1S/C8H6N2OS/c1-5(11)6-3-2-4-7-8(6)12-10-9-7/h2-4H,1H3
InChIKeyGIBHMNPRELDLPC-UHFFFAOYSA-N
XLogP1.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)ethanone?
The IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)ethanone (CID 816703) is 1-(1,2,3-benzothiadiazol-7-yl)ethanone.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-7-yl)ethanone?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-7-yl)ethanone is CC(=O)c1cccc2nnsc12.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-7-yl)ethanone?
The InChIKey is GIBHMNPRELDLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c1-5(11)6-3-2-4-7-8(6)12-10-9-7/h2-4H,1H3.
What are the key properties of 1-(1,2,3-benzothiadiazol-7-yl)ethanone?
1-(1,2,3-benzothiadiazol-7-yl)ethanone has a molecular weight of 178.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-7-yl)ethanone is sourced from PubChem (CID 816703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).