7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C14H10BrF2N3O2S — CID 166857985

IUPAC7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccc(F)cc2F)Nc2ccc(Br)cc21
InChIInChI=1S/C14H10BrF2N3O2S/c15-9-2-4-12-13(5-9)23(21,22)20-14(19-12)18-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H2,18,19,20)
InChIKeyOZLNWWFKXXIBTK-UHFFFAOYSA-N
MW402.22 g/mol
LogP2.99
Rot. Bonds2

About 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166857985) has the molecular formula C14H10BrF2N3O2S and a molecular weight of 402.22 g/mol. Its IUPAC name is 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166857985
Molecular FormulaC14H10BrF2N3O2S
Molecular Weight402.22 g/mol
Exact Mass400.96
IUPAC Name7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccc(F)cc2F)Nc2ccc(Br)cc21
InChIInChI=1S/C14H10BrF2N3O2S/c15-9-2-4-12-13(5-9)23(21,22)20-14(19-12)18-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H2,18,19,20)
InChIKeyOZLNWWFKXXIBTK-UHFFFAOYSA-N
XLogP2.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166857985) is 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/Cc2ccc(F)cc2F)Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is OZLNWWFKXXIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3O2S/c15-9-2-4-12-13(5-9)23(21,22)20-14(19-12)18-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H2,18,19,20).
What are the key properties of 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 402.22 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2,4-difluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166857985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).