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

C15H14BrN3O2S — CID 166857989

IUPAC7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCc2ccccc2)Nc2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3O2S/c16-12-6-7-13-14(10-12)22(20,21)19-15(18-13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19)
InChIKeyXCROFAOIIBEUHF-UHFFFAOYSA-N
MW380.27 g/mol
LogP2.75
Rot. Bonds3

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

7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166857989) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166857989
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCc2ccccc2)Nc2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3O2S/c16-12-6-7-13-14(10-12)22(20,21)19-15(18-13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19)
InChIKeyXCROFAOIIBEUHF-UHFFFAOYSA-N
XLogP2.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 52.75
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-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166857989) is 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/CCc2ccccc2)Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is XCROFAOIIBEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c16-12-6-7-13-14(10-12)22(20,21)19-15(18-13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19).
What are the key properties of 7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-1,1-dioxo-N-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 380.27 g/mol, XLogP of 2.75, 3 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-(2-phenylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166857989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).