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

C15H11ClF3N3O2S — CID 155256528

IUPAC5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CC(F)F)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C15H11ClF3N3O2S/c16-13-8(3-1-5-10(13)17)9-4-2-6-11-14(9)21-15(20-7-12(18)19)22-25(11,23)24/h1-6,12H,7H2,(H2,20,21,22)
InChIKeyDNRCOYNHAVWMRA-UHFFFAOYSA-N
MW389.79 g/mol
LogP3.47
Rot. Bonds3

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

5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256528) has the molecular formula C15H11ClF3N3O2S and a molecular weight of 389.79 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256528
Molecular FormulaC15H11ClF3N3O2S
Molecular Weight389.79 g/mol
Exact Mass389.02
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CC(F)F)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C15H11ClF3N3O2S/c16-13-8(3-1-5-10(13)17)9-4-2-6-11-14(9)21-15(20-7-12(18)19)22-25(11,23)24/h1-6,12H,7H2,(H2,20,21,22)
InChIKeyDNRCOYNHAVWMRA-UHFFFAOYSA-N
XLogP3.47
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256528) is 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\CC(F)F)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is DNRCOYNHAVWMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2S/c16-13-8(3-1-5-10(13)17)9-4-2-6-11-14(9)21-15(20-7-12(18)19)22-25(11,23)24/h1-6,12H,7H2,(H2,20,21,22).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 389.79 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-(2,2-difluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).