1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile

C11H12N4O2S — CID 135404306

IUPAC1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile
SMILESCC(C)/N=C1\Nc2ccc(C#N)cc2S(=O)(=O)N1
InChIInChI=1S/C11H12N4O2S/c1-7(2)13-11-14-9-4-3-8(6-12)5-10(9)18(16,17)15-11/h3-5,7H,1-2H3,(H2,13,14,15)
InChIKeyREMALMSZBHCKEC-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.03
Rot. Bonds1

About 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile

1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile (PubChem CID 135404306) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile
PubChem CID135404306
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile
SMILESCC(C)/N=C1\Nc2ccc(C#N)cc2S(=O)(=O)N1
InChIInChI=1S/C11H12N4O2S/c1-7(2)13-11-14-9-4-3-8(6-12)5-10(9)18(16,17)15-11/h3-5,7H,1-2H3,(H2,13,14,15)
InChIKeyREMALMSZBHCKEC-UHFFFAOYSA-N
XLogP1.03
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol
CID 135845265
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924341
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile
CID 145422932
[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
CID 171526925
N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide
CID 24858396
7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione
CID 82213862
(5-cyano-1H-indol-3-yl) 3-methylbutanoate
CID 174468857
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766481

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile?
The IUPAC name of 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile (CID 135404306) is 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile.
What is the SMILES notation for 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile?
The canonical SMILES for 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile is CC(C)/N=C1\Nc2ccc(C#N)cc2S(=O)(=O)N1.
What is the InChIKey of 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile?
The InChIKey is REMALMSZBHCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7(2)13-11-14-9-4-3-8(6-12)5-10(9)18(16,17)15-11/h3-5,7H,1-2H3,(H2,13,14,15).
What are the key properties of 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile?
1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile has a molecular weight of 264.31 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile is sourced from PubChem (CID 135404306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).