5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C16H14ClF2N3O3S — CID 155256344

IUPAC5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOCC/N=C1/Nc2c(-c3cccc(F)c3Cl)cc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C16H14ClF2N3O3S/c1-25-6-5-20-16-21-15-11(10-3-2-4-12(19)14(10)17)7-9(18)8-13(15)26(23,24)22-16/h2-4,7-8H,5-6H2,1H3,(H2,20,21,22)
InChIKeyMJLGRJHWAOROSJ-UHFFFAOYSA-N
MW401.82 g/mol
LogP2.99
Rot. Bonds4

About 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256344) has the molecular formula C16H14ClF2N3O3S and a molecular weight of 401.82 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256344
Molecular FormulaC16H14ClF2N3O3S
Molecular Weight401.82 g/mol
Exact Mass401.04
IUPAC Name5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOCC/N=C1/Nc2c(-c3cccc(F)c3Cl)cc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C16H14ClF2N3O3S/c1-25-6-5-20-16-21-15-11(10-3-2-4-12(19)14(10)17)7-9(18)8-13(15)26(23,24)22-16/h2-4,7-8H,5-6H2,1H3,(H2,20,21,22)
InChIKeyMJLGRJHWAOROSJ-UHFFFAOYSA-N
XLogP2.99
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 52.99
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)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256344) is 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is COCC/N=C1/Nc2c(-c3cccc(F)c3Cl)cc(F)cc2S(=O)(=O)N1.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is MJLGRJHWAOROSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O3S/c1-25-6-5-20-16-21-15-11(10-3-2-4-12(19)14(10)17)7-9(18)8-13(15)26(23,24)22-16/h2-4,7-8H,5-6H2,1H3,(H2,20,21,22).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 401.82 g/mol, XLogP of 2.99, 4 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)-7-fluoro-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).