1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone

C15H12N2OS — CID 175042469

IUPAC1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone
SMILESCC(=O)c1cc(-c2ccccc2)c(C)c2nsnc12
InChIInChI=1S/C15H12N2OS/c1-9-12(11-6-4-3-5-7-11)8-13(10(2)18)15-14(9)16-19-17-15/h3-8H,1-2H3
InChIKeyQNCRGRYTFWHHHG-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.87
Rot. Bonds2

About 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone

1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone (PubChem CID 175042469) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone
PubChem CID175042469
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone
SMILESCC(=O)c1cc(-c2ccccc2)c(C)c2nsnc12
InChIInChI=1S/C15H12N2OS/c1-9-12(11-6-4-3-5-7-11)8-13(10(2)18)15-14(9)16-19-17-15/h3-8H,1-2H3
InChIKeyQNCRGRYTFWHHHG-UHFFFAOYSA-N
XLogP3.87
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone?
The IUPAC name of 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone (CID 175042469) is 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone.
What is the SMILES notation for 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone?
The canonical SMILES for 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone is CC(=O)c1cc(-c2ccccc2)c(C)c2nsnc12.
What is the InChIKey of 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone?
The InChIKey is QNCRGRYTFWHHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-9-12(11-6-4-3-5-7-11)8-13(10(2)18)15-14(9)16-19-17-15/h3-8H,1-2H3.
What are the key properties of 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone?
1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone has a molecular weight of 268.34 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone is sourced from PubChem (CID 175042469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).