1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine

C10H11N3O2S — CID 135452016

IUPAC1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C10H11N3O2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)16(14,15)13-10/h2-6H,1,7H2,(H2,11,12,13)
InChIKeyXJNNQGOBJHBXIM-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.93
Rot. Bonds2

About 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine

1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135452016) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135452016
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C10H11N3O2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)16(14,15)13-10/h2-6H,1,7H2,(H2,11,12,13)
InChIKeyXJNNQGOBJHBXIM-UHFFFAOYSA-N
XLogP0.93
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924311
7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 166857992
7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135404744
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
5-benzyl-2-prop-2-enyliminoimidazolidin-4-one
CID 136760003
prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate
CID 68872574
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CID 10978163
2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide
CID 118352353
N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 136924411
3-(furan-2-ylmethylimino)-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 136924410
[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
CID 171526925
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135452016) is 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is C=CC/N=C1\Nc2ccccc2S(=O)(=O)N1.
What is the InChIKey of 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is XJNNQGOBJHBXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)16(14,15)13-10/h2-6H,1,7H2,(H2,11,12,13).
What are the key properties of 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 237.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135452016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).