N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine

C14H21N3O2S — CID 135412918

IUPACN-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCCCc1ccc2c(c1)S(=O)(=O)N/C(=N/CC)N2
InChIInChI=1S/C14H21N3O2S/c1-3-5-6-7-11-8-9-12-13(10-11)20(18,19)17-14(16-12)15-4-2/h8-10H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyHFICTFOOOQAAFR-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.50
Rot. Bonds5

About N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine

N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135412918) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135412918
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCCCCc1ccc2c(c1)S(=O)(=O)N/C(=N/CC)N2
InChIInChI=1S/C14H21N3O2S/c1-3-5-6-7-11-8-9-12-13(10-11)20(18,19)17-14(16-12)15-4-2/h8-10H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyHFICTFOOOQAAFR-UHFFFAOYSA-N
XLogP2.50
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135412918) is N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine is CCCCCc1ccc2c(c1)S(=O)(=O)N/C(=N/CC)N2.
What is the InChIKey of N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is HFICTFOOOQAAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-5-6-7-11-8-9-12-13(10-11)20(18,19)17-14(16-12)15-4-2/h8-10H,3-7H2,1-2H3,(H2,15,16,17).
What are the key properties of N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 295.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dioxo-7-pentyl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135412918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).