N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C20H19Cl2FNO3S- — CID 59378245

IUPACN-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C20H20Cl2FNO3S/c1-20(2,3)27-19(25)24-9-12-10-28-16-8-11(23)7-13(18(16)26-12)17-14(21)5-4-6-15(17)22/h4-8,12H,9-10H2,1-3H3,(H,24,25)/p-1
InChIKeyRPCQHCLKMMSURO-UHFFFAOYSA-M
MW443.35 g/mol
LogP5.18
Rot. Bonds3

About N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59378245) has the molecular formula C20H19Cl2FNO3S- and a molecular weight of 443.35 g/mol. Its IUPAC name is N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID59378245
Molecular FormulaC20H19Cl2FNO3S-
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC NameN-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C20H20Cl2FNO3S/c1-20(2,3)27-19(25)24-9-12-10-28-16-8-11(23)7-13(18(16)26-12)17-14(21)5-4-6-15(17)22/h4-8,12H,9-10H2,1-3H3,(H,24,25)/p-1
InChIKeyRPCQHCLKMMSURO-UHFFFAOYSA-M
XLogP5.18
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-2H-4lambda*4*-benzo[1,4]oxathiin-2-yl]-methylamine
CID 24897916
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine
CID 24897917
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methylamine
CID 59378221
2-(Azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378224
2-Azidomethyl-5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiole
CID 59378230
N-[[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59378236
[8-(2,6-Dichloro-phenyl)-6-fluoro-4,4-dioxo-3,4-dihydro-2H-4lambda*6*-benzo[1,4]oxathiin-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378237
[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378246
2-Azidomethyl-8-(2,6-dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiine
CID 59378251
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine;hydrochloride
CID 68605378
[7-(2,6-Dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane
CID 143663566

Frequently Asked Questions

What is the IUPAC name of N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59378245) is N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is RPCQHCLKMMSURO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20Cl2FNO3S/c1-20(2,3)27-19(25)24-9-12-10-28-16-8-11(23)7-13(18(16)26-12)17-14(21)5-4-6-15(17)22/h4-8,12H,9-10H2,1-3H3,(H,24,25)/p-1.
What are the key properties of N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 443.35 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).