1,2,3-benzothiadiazol-4-yl(phenyl)methanone

C13H8N2OS — CID 175441178

IUPAC1,2,3-benzothiadiazol-4-yl(phenyl)methanone
SMILESO=C(c1ccccc1)c1cccc2snnc12
InChIInChI=1S/C13H8N2OS/c16-13(9-5-2-1-3-6-9)10-7-4-8-11-12(10)14-15-17-11/h1-8H
InChIKeyIAKPXGJHSRULIC-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.92
Rot. Bonds2

About 1,2,3-benzothiadiazol-4-yl(phenyl)methanone

1,2,3-benzothiadiazol-4-yl(phenyl)methanone (PubChem CID 175441178) has the molecular formula C13H8N2OS and a molecular weight of 240.29 g/mol. Its IUPAC name is 1,2,3-benzothiadiazol-4-yl(phenyl)methanone.

Molecular Properties

Compound Name1,2,3-benzothiadiazol-4-yl(phenyl)methanone
PubChem CID175441178
Molecular FormulaC13H8N2OS
Molecular Weight240.29 g/mol
Exact Mass240.04
IUPAC Name1,2,3-benzothiadiazol-4-yl(phenyl)methanone
SMILESO=C(c1ccccc1)c1cccc2snnc12
InChIInChI=1S/C13H8N2OS/c16-13(9-5-2-1-3-6-9)10-7-4-8-11-12(10)14-15-17-11/h1-8H
InChIKeyIAKPXGJHSRULIC-UHFFFAOYSA-N
XLogP2.92
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazol-4-yl(phenyl)methanone?
The IUPAC name of 1,2,3-benzothiadiazol-4-yl(phenyl)methanone (CID 175441178) is 1,2,3-benzothiadiazol-4-yl(phenyl)methanone.
What is the SMILES notation for 1,2,3-benzothiadiazol-4-yl(phenyl)methanone?
The canonical SMILES for 1,2,3-benzothiadiazol-4-yl(phenyl)methanone is O=C(c1ccccc1)c1cccc2snnc12.
What is the InChIKey of 1,2,3-benzothiadiazol-4-yl(phenyl)methanone?
The InChIKey is IAKPXGJHSRULIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2OS/c16-13(9-5-2-1-3-6-9)10-7-4-8-11-12(10)14-15-17-11/h1-8H.
What are the key properties of 1,2,3-benzothiadiazol-4-yl(phenyl)methanone?
1,2,3-benzothiadiazol-4-yl(phenyl)methanone has a molecular weight of 240.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazol-4-yl(phenyl)methanone is sourced from PubChem (CID 175441178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).