3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile

C23H16N2O4S — CID 123439789

IUPAC3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile
SMILESCN1C(C(=O)c2cccc(-c3cccc(C#N)c3)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H16N2O4S/c1-25-21(23(27)19-10-2-3-11-20(19)30(25,28)29)22(26)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-24/h2-13,21H,1H3
InChIKeyOLYYBUOAYWAELY-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.29
Rot. Bonds3

About 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile

3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile (PubChem CID 123439789) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile
PubChem CID123439789
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile
SMILESCN1C(C(=O)c2cccc(-c3cccc(C#N)c3)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H16N2O4S/c1-25-21(23(27)19-10-2-3-11-20(19)30(25,28)29)22(26)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-24/h2-13,21H,1H3
InChIKeyOLYYBUOAYWAELY-UHFFFAOYSA-N
XLogP3.29
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile (CID 123439789) is 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile is CN1C(C(=O)c2cccc(-c3cccc(C#N)c3)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile?
The InChIKey is OLYYBUOAYWAELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-25-21(23(27)19-10-2-3-11-20(19)30(25,28)29)22(26)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-24/h2-13,21H,1H3.
What are the key properties of 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile?
3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 123439789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).