(2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide

C17H16Cl2N2O2SSe — CID 142589359

IUPAC(2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
SMILESO=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(Cl)c(Cl)c1)=N/O
InChIInChI=1S/C17H16Cl2N2O2SSe/c18-14-7-6-12(10-15(14)19)11-16(21-23)17(22)20-8-9-25-24-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16+
InChIKeyHAPTYYNUMKUTJT-LTGZKZEYSA-N
MW462.26 g/mol
LogP4.31
Rot. Bonds8

About (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide

(2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide (PubChem CID 142589359) has the molecular formula C17H16Cl2N2O2SSe and a molecular weight of 462.26 g/mol. Its IUPAC name is (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
PubChem CID142589359
Molecular FormulaC17H16Cl2N2O2SSe
Molecular Weight462.26 g/mol
Exact Mass461.95
IUPAC Name(2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
SMILESO=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(Cl)c(Cl)c1)=N/O
InChIInChI=1S/C17H16Cl2N2O2SSe/c18-14-7-6-12(10-15(14)19)11-16(21-23)17(22)20-8-9-25-24-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16+
InChIKeyHAPTYYNUMKUTJT-LTGZKZEYSA-N
XLogP4.31
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The IUPAC name of (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide (CID 142589359) is (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide is O=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(Cl)c(Cl)c1)=N/O.
What is the InChIKey of (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The InChIKey is HAPTYYNUMKUTJT-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2SSe/c18-14-7-6-12(10-15(14)19)11-16(21-23)17(22)20-8-9-25-24-13-4-2-1-3-5-13/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16+.
What are the key properties of (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
(2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide has a molecular weight of 462.26 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,4-dichlorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide is sourced from PubChem (CID 142589359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).