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

C14H11ClFN3O2S — CID 166858009

IUPAC7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccc(F)cc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClFN3O2S/c15-10-3-6-12-13(7-10)22(20,21)19-14(18-12)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyIDSQVQXRUNHEDF-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.74
Rot. Bonds2

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

7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166858009) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166858009
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccc(F)cc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClFN3O2S/c15-10-3-6-12-13(7-10)22(20,21)19-14(18-12)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyIDSQVQXRUNHEDF-UHFFFAOYSA-N
XLogP2.74
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.74
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-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166858009) is 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/Cc2ccc(F)cc2)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is IDSQVQXRUNHEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c15-10-3-6-12-13(7-10)22(20,21)19-14(18-12)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 339.78 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166858009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).