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

C22H16N2O2S — CID 141364269

IUPAC1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(-c2ccccc2C(C)=O)c2nsnc12
InChIInChI=1S/C22H16N2O2S/c1-13(25)15-7-3-5-9-17(15)19-11-12-20(22-21(19)23-27-24-22)18-10-6-4-8-16(18)14(2)26/h3-12H,1-2H3
InChIKeyOGOUNGFMIZEVFH-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.43
Rot. Bonds4

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

1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone (PubChem CID 141364269) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone
PubChem CID141364269
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(-c2ccccc2C(C)=O)c2nsnc12
InChIInChI=1S/C22H16N2O2S/c1-13(25)15-7-3-5-9-17(15)19-11-12-20(22-21(19)23-27-24-22)18-10-6-4-8-16(18)14(2)26/h3-12H,1-2H3
InChIKeyOGOUNGFMIZEVFH-UHFFFAOYSA-N
XLogP5.43
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone (CID 141364269) is 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(-c2ccccc2C(C)=O)c2nsnc12.
What is the InChIKey of 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone?
The InChIKey is OGOUNGFMIZEVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-13(25)15-7-3-5-9-17(15)19-11-12-20(22-21(19)23-27-24-22)18-10-6-4-8-16(18)14(2)26/h3-12H,1-2H3.
What are the key properties of 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone?
1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone has a molecular weight of 372.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-acetylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]ethanone is sourced from PubChem (CID 141364269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).