diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate

C17H20Cl2N2O5S — CID 23476441

IUPACdiethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(NC)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N2O5S/c1-4-25-16(23)14(17(24)26-5-2)15(20-3)27-9-13(22)21-10-6-7-11(18)12(19)8-10/h6-8,20H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyOEWDCGUJSVIYLT-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.22
Rot. Bonds9

About diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate

diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate (PubChem CID 23476441) has the molecular formula C17H20Cl2N2O5S and a molecular weight of 435.33 g/mol. Its IUPAC name is diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate
PubChem CID23476441
Molecular FormulaC17H20Cl2N2O5S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Namediethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(NC)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N2O5S/c1-4-25-16(23)14(17(24)26-5-2)15(20-3)27-9-13(22)21-10-6-7-11(18)12(19)8-10/h6-8,20H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyOEWDCGUJSVIYLT-UHFFFAOYSA-N
XLogP3.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-(4-amino-3-methylphenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79128491
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
CID 70585868
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
2-(2-amino-5-methylphenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79126902
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 671584
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate (CID 23476441) is diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(NC)SCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate?
The InChIKey is OEWDCGUJSVIYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O5S/c1-4-25-16(23)14(17(24)26-5-2)15(20-3)27-9-13(22)21-10-6-7-11(18)12(19)8-10/h6-8,20H,4-5,9H2,1-3H3,(H,21,22).
What are the key properties of diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate?
diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate has a molecular weight of 435.33 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate is sourced from PubChem (CID 23476441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).