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

C18H17ClFN3O3S — CID 155256278

IUPAC5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CC2CCCO2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C18H17ClFN3O3S/c19-16-12(5-1-7-14(16)20)13-6-2-8-15-17(13)22-18(23-27(15,24)25)21-10-11-4-3-9-26-11/h1-2,5-8,11H,3-4,9-10H2,(H2,21,22,23)
InChIKeyCMPMXVVXOZUTRN-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.38
Rot. Bonds3

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

5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256278) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256278
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC Name5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CC2CCCO2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C18H17ClFN3O3S/c19-16-12(5-1-7-14(16)20)13-6-2-8-15-17(13)22-18(23-27(15,24)25)21-10-11-4-3-9-26-11/h1-2,5-8,11H,3-4,9-10H2,(H2,21,22,23)
InChIKeyCMPMXVVXOZUTRN-UHFFFAOYSA-N
XLogP3.38
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256278) is 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\CC2CCCO2)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is CMPMXVVXOZUTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c19-16-12(5-1-7-14(16)20)13-6-2-8-15-17(13)22-18(23-27(15,24)25)21-10-11-4-3-9-26-11/h1-2,5-8,11H,3-4,9-10H2,(H2,21,22,23).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 409.87 g/mol, XLogP of 3.38, 3 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)-1,1-dioxo-N-(oxolan-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).