(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine

C21H17FN4O4S — CID 15869675

IUPAC(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCS1)c1ccccc1Oc1ncnc(Oc2ccccc2)c1F
InChIInChI=1S/C21H17FN4O4S/c1-27-25-18(21-26-28-11-12-31-21)15-9-5-6-10-16(15)30-20-17(22)19(23-13-24-20)29-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b25-18+
InChIKeySGLVVSSFUKMMNW-XIEYBQDHSA-N
MW440.46 g/mol
LogP4.63
Rot. Bonds7

About (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine

(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine (PubChem CID 15869675) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
PubChem CID15869675
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCS1)c1ccccc1Oc1ncnc(Oc2ccccc2)c1F
InChIInChI=1S/C21H17FN4O4S/c1-27-25-18(21-26-28-11-12-31-21)15-9-5-6-10-16(15)30-20-17(22)19(23-13-24-20)29-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b25-18+
InChIKeySGLVVSSFUKMMNW-XIEYBQDHSA-N
XLogP4.63
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine with MolForge

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

Launch Full Analysis

Related Compounds

Fluoxastrobin
CID 11048796
(E)-Fluoxastrobin
CID 53395436
Fluoxastrobin, (Z)-
CID 9804219
1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
CID 10275184
methyl (2Z)-2-[2-[5-fluoro-6-(3-fluorophenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyiminoacetate
CID 11189203
(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 20666314
(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 20666315
(Z)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-4H-oxazin-3-yl)-N-methoxymethanimine
CID 20691394
1-[2-(6-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
CID 20726130
(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 21360952
(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
CID 22081248
(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
CID 22081249

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine (CID 15869675) is (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine is CO/N=C(/C1=NOCCS1)c1ccccc1Oc1ncnc(Oc2ccccc2)c1F.
What is the InChIKey of (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine?
The InChIKey is SGLVVSSFUKMMNW-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-27-25-18(21-26-28-11-12-31-21)15-9-5-6-10-16(15)30-20-17(22)19(23-13-24-20)29-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/b25-18+.
What are the key properties of (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine?
(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine has a molecular weight of 440.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 15869675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).