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

C17H12N2O4S — CID 90866964

IUPAC3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
SMILESCN1C(C(=O)c2cccc(C#N)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H12N2O4S/c1-19-15(16(20)12-6-4-5-11(9-12)10-18)17(21)13-7-2-3-8-14(13)24(19,22)23/h2-9,15H,1H3
InChIKeyWKTHYQSNNPEGLR-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.63
Rot. Bonds2

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

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile (PubChem CID 90866964) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
PubChem CID90866964
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
SMILESCN1C(C(=O)c2cccc(C#N)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H12N2O4S/c1-19-15(16(20)12-6-4-5-11(9-12)10-18)17(21)13-7-2-3-8-14(13)24(19,22)23/h2-9,15H,1H3
InChIKeyWKTHYQSNNPEGLR-UHFFFAOYSA-N
XLogP1.63
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.63
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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Related Compounds

3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile
CID 123439789
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
CID 67994567
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
3-cyanobenzoic acid;silver
CID 88821173
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
3-cyano-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113239507
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile?
The IUPAC name of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile (CID 90866964) is 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile is CN1C(C(=O)c2cccc(C#N)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile?
The InChIKey is WKTHYQSNNPEGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-19-15(16(20)12-6-4-5-11(9-12)10-18)17(21)13-7-2-3-8-14(13)24(19,22)23/h2-9,15H,1H3.
What are the key properties of 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile?
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile has a molecular weight of 340.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile is sourced from PubChem (CID 90866964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).