5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C17H17ClFN3O3S — CID 155256274

IUPAC5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOCCC/N=C1/Nc2c(-c3cccc(F)c3Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C17H17ClFN3O3S/c1-25-10-4-9-20-17-21-16-12(11-5-2-7-13(19)15(11)18)6-3-8-14(16)26(23,24)22-17/h2-3,5-8H,4,9-10H2,1H3,(H2,20,21,22)
InChIKeyJDXDMLKHGIAGHW-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.24
Rot. Bonds5

About 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256274) has the molecular formula C17H17ClFN3O3S and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256274
Molecular FormulaC17H17ClFN3O3S
Molecular Weight397.86 g/mol
Exact Mass397.07
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOCCC/N=C1/Nc2c(-c3cccc(F)c3Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C17H17ClFN3O3S/c1-25-10-4-9-20-17-21-16-12(11-5-2-7-13(19)15(11)18)6-3-8-14(16)26(23,24)22-17/h2-3,5-8H,4,9-10H2,1H3,(H2,20,21,22)
InChIKeyJDXDMLKHGIAGHW-UHFFFAOYSA-N
XLogP3.24
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256274) is 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is COCCC/N=C1/Nc2c(-c3cccc(F)c3Cl)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is JDXDMLKHGIAGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S/c1-25-10-4-9-20-17-21-16-12(11-5-2-7-13(19)15(11)18)6-3-8-14(16)26(23,24)22-17/h2-3,5-8H,4,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 397.86 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-(3-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).