1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone

C16H12N2O2S — CID 164853923

IUPAC1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(C(C)=O)c2snnc12
InChIInChI=1S/C16H12N2O2S/c1-9(19)11-5-3-4-6-13(11)14-8-7-12(10(2)20)16-15(14)17-18-21-16/h3-8H,1-2H3
InChIKeyARPVHKZCTIHABI-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.76
Rot. Bonds3

About 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone

1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone (PubChem CID 164853923) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone
PubChem CID164853923
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(C(C)=O)c2snnc12
InChIInChI=1S/C16H12N2O2S/c1-9(19)11-5-3-4-6-13(11)14-8-7-12(10(2)20)16-15(14)17-18-21-16/h3-8H,1-2H3
InChIKeyARPVHKZCTIHABI-UHFFFAOYSA-N
XLogP3.76
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
4-[7-(4-Formylphenyl)-1,2,3-benzothiadiazol-4-yl]benzaldehyde
CID 166643289
2-(4-Fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
CID 54539427
12-(2-Oxopropyl)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 9922137
12-Benzoyl-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 10154384
4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid
CID 18427359
2-(1,2,3-Benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
CID 19793422
2-(1,2,3-Benzothiadiazole-7-carbonyl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53651449
2-(1,2,3-Benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione
CID 54295339
2-(1,2,3-Benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
CID 54326142
2-(1,2,3-Benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione
CID 54510362
2-(1,2,3-Benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one
CID 57023986

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone?
The IUPAC name of 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone (CID 164853923) is 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone.
What is the SMILES notation for 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone?
The canonical SMILES for 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone is CC(=O)c1ccccc1-c1ccc(C(C)=O)c2snnc12.
What is the InChIKey of 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone?
The InChIKey is ARPVHKZCTIHABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-9(19)11-5-3-4-6-13(11)14-8-7-12(10(2)20)16-15(14)17-18-21-16/h3-8H,1-2H3.
What are the key properties of 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone?
1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone has a molecular weight of 296.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-acetylphenyl)-1,2,3-benzothiadiazol-7-yl]ethanone is sourced from PubChem (CID 164853923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).