diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate

C16H19F2NO5S — CID 11740173

IUPACdiethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(Nc1ccc(F)c(F)c1)SCOC
InChIInChI=1S/C16H19F2NO5S/c1-4-23-15(20)13(16(21)24-5-2)14(25-9-22-3)19-10-6-7-11(17)12(18)8-10/h6-8,19H,4-5,9H2,1-3H3
InChIKeyKZQJQJGNFRWJJT-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.05
Rot. Bonds9

About diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate

diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate (PubChem CID 11740173) has the molecular formula C16H19F2NO5S and a molecular weight of 375.39 g/mol. Its IUPAC name is diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate
PubChem CID11740173
Molecular FormulaC16H19F2NO5S
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC Namediethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(Nc1ccc(F)c(F)c1)SCOC
InChIInChI=1S/C16H19F2NO5S/c1-4-23-15(20)13(16(21)24-5-2)14(25-9-22-3)19-10-6-7-11(17)12(18)8-10/h6-8,19H,4-5,9H2,1-3H3
InChIKeyKZQJQJGNFRWJJT-UHFFFAOYSA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate (CID 11740173) is diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(Nc1ccc(F)c(F)c1)SCOC.
What is the InChIKey of diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate?
The InChIKey is KZQJQJGNFRWJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO5S/c1-4-23-15(20)13(16(21)24-5-2)14(25-9-22-3)19-10-6-7-11(17)12(18)8-10/h6-8,19H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate?
diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate has a molecular weight of 375.39 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate is sourced from PubChem (CID 11740173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).