[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane

C19H20F2N2O5S — CID 144870914

IUPAC[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane
SMILESCCOC.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1coc(C=O)c(OC)c1=O
InChIInChI=1S/C16H12F2N2O4S.C3H8O/c1-23-15-12(6-21)24-7-10(14(15)22)16(20)25-13(19)4-8-2-3-9(17)5-11(8)18;1-3-4-2/h2-3,5-7,19-20H,4H2,1H3;3H2,1-2H3/b19-13+,20-16-;
InChIKeyZJIZZLNDTYXULI-DILMFHHYSA-N
MW426.44 g/mol
LogP3.67
Rot. Bonds6

About [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane

[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane (PubChem CID 144870914) has the molecular formula C19H20F2N2O5S and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane
PubChem CID144870914
Molecular FormulaC19H20F2N2O5S
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC Name[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane
SMILESCCOC.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1coc(C=O)c(OC)c1=O
InChIInChI=1S/C16H12F2N2O4S.C3H8O/c1-23-15-12(6-21)24-7-10(14(15)22)16(20)25-13(19)4-8-2-3-9(17)5-11(8)18;1-3-4-2/h2-3,5-7,19-20H,4H2,1H3;3H2,1-2H3/b19-13+,20-16-;
InChIKeyZJIZZLNDTYXULI-DILMFHHYSA-N
XLogP3.67
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
CID 144863949
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
CID 144651266
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123216432
methyl 7-[C-[2-(2,4-difluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5-hydroxy-1-methyl-4,6-dioxospiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.2.0]heptane]-1'-carboxylate
CID 123903704
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 144863931
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 137167216
methyl 2-ethyl-4-fluorobenzenecarboximidothioate
CID 142108406
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
CID 134377559
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
butanoic acid;2-(2,4-difluorophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 70282538
2-[(2-ethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63291072

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane?
The IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane (CID 144870914) is [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane.
What is the SMILES notation for [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane?
The canonical SMILES for [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane is CCOC.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1coc(C=O)c(OC)c1=O.
What is the InChIKey of [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane?
The InChIKey is ZJIZZLNDTYXULI-DILMFHHYSA-N. The full InChI is InChI=1S/C16H12F2N2O4S.C3H8O/c1-23-15-12(6-21)24-7-10(14(15)22)16(20)25-13(19)4-8-2-3-9(17)5-11(8)18;1-3-4-2/h2-3,5-7,19-20H,4H2,1H3;3H2,1-2H3/b19-13+,20-16-;.
What are the key properties of [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane?
[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane has a molecular weight of 426.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane is sourced from PubChem (CID 144870914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).