2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile

C18H17FN4O3S — CID 155256334

IUPAC2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile
SMILESCOC(C)C/N=C1/Nc2c(-c3cccc(F)c3C#N)cccc2S(=O)(=O)N1
InChIInChI=1S/C18H17FN4O3S/c1-11(26-2)10-21-18-22-17-13(6-4-8-16(17)27(24,25)23-18)12-5-3-7-15(19)14(12)9-20/h3-8,11H,10H2,1-2H3,(H2,21,22,23)
InChIKeyUAEMMFBNEFJHFU-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.46
Rot. Bonds4

About 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile

2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile (PubChem CID 155256334) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile
PubChem CID155256334
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile
SMILESCOC(C)C/N=C1/Nc2c(-c3cccc(F)c3C#N)cccc2S(=O)(=O)N1
InChIInChI=1S/C18H17FN4O3S/c1-11(26-2)10-21-18-22-17-13(6-4-8-16(17)27(24,25)23-18)12-5-3-7-15(19)14(12)9-20/h3-8,11H,10H2,1-2H3,(H2,21,22,23)
InChIKeyUAEMMFBNEFJHFU-UHFFFAOYSA-N
XLogP2.46
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile (CID 155256334) is 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile is COC(C)C/N=C1/Nc2c(-c3cccc(F)c3C#N)cccc2S(=O)(=O)N1.
What is the InChIKey of 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
The InChIKey is UAEMMFBNEFJHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-11(26-2)10-21-18-22-17-13(6-4-8-16(17)27(24,25)23-18)12-5-3-7-15(19)14(12)9-20/h3-8,11H,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile has a molecular weight of 388.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(2-methoxypropylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile is sourced from PubChem (CID 155256334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).