7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C15H14BrN3O2S — CID 166857990

IUPAC7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1)c1ccccc1
InChIInChI=1S/C15H14BrN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-8-7-12(16)9-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19)
InChIKeyYKDBRWFQRGQWCT-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.27
Rot. Bonds2

About 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166857990) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166857990
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1)c1ccccc1
InChIInChI=1S/C15H14BrN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-8-7-12(16)9-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19)
InChIKeyYKDBRWFQRGQWCT-UHFFFAOYSA-N
XLogP3.27
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.27
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-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166857990) is 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1)c1ccccc1.
What is the InChIKey of 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is YKDBRWFQRGQWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-10(11-5-3-2-4-6-11)17-15-18-13-8-7-12(16)9-14(13)22(20,21)19-15/h2-10H,1H3,(H2,17,18,19).
What are the key properties of 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 380.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1-dioxo-N-(1-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166857990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).