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

C14H10ClF2N3O2S — CID 155256406

IUPAC5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1/Nc2c(-c3cccc(F)c3Cl)cc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C14H10ClF2N3O2S/c1-18-14-19-13-9(8-3-2-4-10(17)12(8)15)5-7(16)6-11(13)23(21,22)20-14/h2-6H,1H3,(H2,18,19,20)
InChIKeyNFTCVRSLIVSONY-UHFFFAOYSA-N
MW357.77 g/mol
LogP2.97
Rot. Bonds1

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

5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256406) has the molecular formula C14H10ClF2N3O2S and a molecular weight of 357.77 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256406
Molecular FormulaC14H10ClF2N3O2S
Molecular Weight357.77 g/mol
Exact Mass357.02
IUPAC Name5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1/Nc2c(-c3cccc(F)c3Cl)cc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C14H10ClF2N3O2S/c1-18-14-19-13-9(8-3-2-4-10(17)12(8)15)5-7(16)6-11(13)23(21,22)20-14/h2-6H,1H3,(H2,18,19,20)
InChIKeyNFTCVRSLIVSONY-UHFFFAOYSA-N
XLogP2.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 52.97
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)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256406) is 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is C/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-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is NFTCVRSLIVSONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N3O2S/c1-18-14-19-13-9(8-3-2-4-10(17)12(8)15)5-7(16)6-11(13)23(21,22)20-14/h2-6H,1H3,(H2,18,19,20).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 357.77 g/mol, XLogP of 2.97, 1 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)-7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).