methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate

C22H19F6N3O4S — CID 25022862

IUPACmethyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1CO/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N3O4S/c1-32-29-18(19-30-34-8-7-33-19)17-6-4-3-5-13(17)12-35-31-20(36-2)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,31-20-
InChIKeyLNSHNKIIOYEPHD-AKIPYVMOSA-N
MW535.47 g/mol
LogP5.68
Rot. Bonds7

About methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate

methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate (PubChem CID 25022862) has the molecular formula C22H19F6N3O4S and a molecular weight of 535.47 g/mol. Its IUPAC name is methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate
PubChem CID25022862
Molecular FormulaC22H19F6N3O4S
Molecular Weight535.47 g/mol
Exact Mass535.10
IUPAC Namemethyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1CO/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N3O4S/c1-32-29-18(19-30-34-8-7-33-19)17-6-4-3-5-13(17)12-35-31-20(36-2)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,31-20-
InChIKeyLNSHNKIIOYEPHD-AKIPYVMOSA-N
XLogP5.68
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate (CID 25022862) is methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate is CO/N=C(/C1=NOCCO1)c1ccccc1CO/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is LNSHNKIIOYEPHD-AKIPYVMOSA-N. The full InChI is InChI=1S/C22H19F6N3O4S/c1-32-29-18(19-30-34-8-7-33-19)17-6-4-3-5-13(17)12-35-31-20(36-2)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,31-20-.
What are the key properties of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 535.47 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 25022862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).