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

C17H17F2N3O3S — CID 155256276

IUPAC5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOC(C)C/N=C1/Nc2c(-c3cccc(F)c3F)cccc2S(=O)(=O)N1
InChIInChI=1S/C17H17F2N3O3S/c1-10(25-2)9-20-17-21-16-12(11-5-3-7-13(18)15(11)19)6-4-8-14(16)26(23,24)22-17/h3-8,10H,9H2,1-2H3,(H2,20,21,22)
InChIKeyKQVIPLPVXARXQS-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.73
Rot. Bonds4

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

5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256276) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256276
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCOC(C)C/N=C1/Nc2c(-c3cccc(F)c3F)cccc2S(=O)(=O)N1
InChIInChI=1S/C17H17F2N3O3S/c1-10(25-2)9-20-17-21-16-12(11-5-3-7-13(18)15(11)19)6-4-8-14(16)26(23,24)22-17/h3-8,10H,9H2,1-2H3,(H2,20,21,22)
InChIKeyKQVIPLPVXARXQS-UHFFFAOYSA-N
XLogP2.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.73
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-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256276) is 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is COC(C)C/N=C1/Nc2c(-c3cccc(F)c3F)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is KQVIPLPVXARXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-10(25-2)9-20-17-21-16-12(11-5-3-7-13(18)15(11)19)6-4-8-14(16)26(23,24)22-17/h3-8,10H,9H2,1-2H3,(H2,20,21,22).
What are the key properties of 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 381.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenyl)-N-(2-methoxypropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).