6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C13H10F2N4O2S — CID 135845302

IUPAC6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2cccnc2)Nc2cc(F)cc(F)c21
InChIInChI=1S/C13H10F2N4O2S/c14-9-4-10(15)12-11(5-9)18-13(19-22(12,20)21)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H2,17,18,19)
InChIKeyQTIFZKLPJJQMEU-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.62
Rot. Bonds2

About 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845302) has the molecular formula C13H10F2N4O2S and a molecular weight of 324.31 g/mol. Its IUPAC name is 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845302
Molecular FormulaC13H10F2N4O2S
Molecular Weight324.31 g/mol
Exact Mass324.05
IUPAC Name6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2cccnc2)Nc2cc(F)cc(F)c21
InChIInChI=1S/C13H10F2N4O2S/c14-9-4-10(15)12-11(5-9)18-13(19-22(12,20)21)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H2,17,18,19)
InChIKeyQTIFZKLPJJQMEU-UHFFFAOYSA-N
XLogP1.62
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.62
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

1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 135702432
3-[(4-fluoro-N-sulfinoanilino)methyl]pyridine
CID 174419300
1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733228
(4aR,7aS)-4-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70727755
N-methyl-N-(pyridin-3-ylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154884560
6,8-difluoro-N-methyl-1,1-dioxo-N-pyridin-2-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 70238711
1-(2-fluoro-4-methylphenyl)-2-pyridin-3-ylethanone
CID 115799155
1-(2-bromo-5-fluorophenyl)-2-pyridin-3-ylethanone
CID 115799145
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377
5-bromo-6-fluoro-2-(2-pyridin-3-ylethyl)-1H-benzimidazole
CID 114289884
bis(pyridin-3-ylmethyl)azanium
CID 6946562

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845302) is 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/Cc2cccnc2)Nc2cc(F)cc(F)c21.
What is the InChIKey of 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is QTIFZKLPJJQMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2S/c14-9-4-10(15)12-11(5-9)18-13(19-22(12,20)21)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H2,17,18,19).
What are the key properties of 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 324.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1,1-dioxo-N-(pyridin-3-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).