[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'}

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