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

C17H12ClFN4O3S — CID 155256331

IUPAC5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncco2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C17H12ClFN4O3S/c18-15-10(3-1-5-12(15)19)11-4-2-6-13-16(11)22-17(23-27(13,24)25)21-9-14-20-7-8-26-14/h1-8H,9H2,(H2,21,22,23)
InChIKeyXOXPSDBEFKWMNG-UHFFFAOYSA-N
MW406.83 g/mol
LogP3.39
Rot. Bonds3

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

5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256331) has the molecular formula C17H12ClFN4O3S and a molecular weight of 406.83 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256331
Molecular FormulaC17H12ClFN4O3S
Molecular Weight406.83 g/mol
Exact Mass406.03
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\Cc2ncco2)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C17H12ClFN4O3S/c18-15-10(3-1-5-12(15)19)11-4-2-6-13-16(11)22-17(23-27(13,24)25)21-9-14-20-7-8-26-14/h1-8H,9H2,(H2,21,22,23)
InChIKeyXOXPSDBEFKWMNG-UHFFFAOYSA-N
XLogP3.39
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256331) is 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\Cc2ncco2)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is XOXPSDBEFKWMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O3S/c18-15-10(3-1-5-12(15)19)11-4-2-6-13-16(11)22-17(23-27(13,24)25)21-9-14-20-7-8-26-14/h1-8H,9H2,(H2,21,22,23).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 406.83 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).