5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C19H14F2N4O2S — CID 155256312

IUPAC5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ccccn2)Nc2c(-c3cc(F)cc(F)c3)cccc21
InChIInChI=1S/C19H14F2N4O2S/c20-13-8-12(9-14(21)10-13)16-5-3-6-17-18(16)24-19(25-28(17,26)27)23-11-15-4-1-2-7-22-15/h1-10H,11H2,(H2,23,24,25)
InChIKeyCVWPFIIILMXFRD-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.29
Rot. Bonds3

About 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256312) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256312
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ccccn2)Nc2c(-c3cc(F)cc(F)c3)cccc21
InChIInChI=1S/C19H14F2N4O2S/c20-13-8-12(9-14(21)10-13)16-5-3-6-17-18(16)24-19(25-28(17,26)27)23-11-15-4-1-2-7-22-15/h1-10H,11H2,(H2,23,24,25)
InChIKeyCVWPFIIILMXFRD-UHFFFAOYSA-N
XLogP3.29
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256312) is 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\Cc2ccccn2)Nc2c(-c3cc(F)cc(F)c3)cccc21.
What is the InChIKey of 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is CVWPFIIILMXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c20-13-8-12(9-14(21)10-13)16-5-3-6-17-18(16)24-19(25-28(17,26)27)23-11-15-4-1-2-7-22-15/h1-10H,11H2,(H2,23,24,25).
What are the key properties of 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 400.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).