7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C13H11ClN4O2S — CID 135404744

IUPAC7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccccn2)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H11ClN4O2S/c14-9-4-5-11-12(7-9)21(19,20)18-13(17-11)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H2,16,17,18)
InChIKeyCZRACDQLXHEYCF-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.00
Rot. Bonds2

About 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135404744) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135404744
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccccn2)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H11ClN4O2S/c14-9-4-5-11-12(7-9)21(19,20)18-13(17-11)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H2,16,17,18)
InChIKeyCZRACDQLXHEYCF-UHFFFAOYSA-N
XLogP2.00
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.00
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

6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135845260
5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 155256312
2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
CID 136924443
7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135845252
5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(2-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 155256428
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135452016
7-bromo-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 166857992
(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136869144
3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 141026574
2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide
CID 118352353
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 136924411

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135404744) is 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/Cc2ccccn2)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is CZRACDQLXHEYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c14-9-4-5-11-12(7-9)21(19,20)18-13(17-11)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H2,16,17,18).
What are the key properties of 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 322.78 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135404744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).