1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone

C8H5ClN2OS — CID 68750253

IUPAC1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nnsc2c1Cl
InChIInChI=1S/C8H5ClN2OS/c1-4(12)5-2-3-6-8(7(5)9)13-11-10-6/h2-3H,1H3
InChIKeyXFOLDDWFSGGIQM-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.55
Rot. Bonds1

About 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone

1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone (PubChem CID 68750253) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone
PubChem CID68750253
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nnsc2c1Cl
InChIInChI=1S/C8H5ClN2OS/c1-4(12)5-2-3-6-8(7(5)9)13-11-10-6/h2-3H,1H3
InChIKeyXFOLDDWFSGGIQM-UHFFFAOYSA-N
XLogP2.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone?
The IUPAC name of 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone (CID 68750253) is 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone?
The canonical SMILES for 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone is CC(=O)c1ccc2nnsc2c1Cl.
What is the InChIKey of 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone?
The InChIKey is XFOLDDWFSGGIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c1-4(12)5-2-3-6-8(7(5)9)13-11-10-6/h2-3H,1H3.
What are the key properties of 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone?
1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone has a molecular weight of 212.66 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,2,3-benzothiadiazol-6-yl)ethanone is sourced from PubChem (CID 68750253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).