(2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide

C17H17BrN2O2SSe — CID 142589362

IUPAC(2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
SMILESO=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(Br)cc1)=N/O
InChIInChI=1S/C17H17BrN2O2SSe/c18-14-8-6-13(7-9-14)12-16(20-22)17(21)19-10-11-24-23-15-4-2-1-3-5-15/h1-9,22H,10-12H2,(H,19,21)/b20-16+
InChIKeyVYSDUTOYJSPWBC-CAPFRKAQSA-N
MW472.27 g/mol
LogP3.77
Rot. Bonds8

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

(2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide (PubChem CID 142589362) has the molecular formula C17H17BrN2O2SSe and a molecular weight of 472.27 g/mol. Its IUPAC name is (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
PubChem CID142589362
Molecular FormulaC17H17BrN2O2SSe
Molecular Weight472.27 g/mol
Exact Mass471.94
IUPAC Name(2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
SMILESO=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(Br)cc1)=N/O
InChIInChI=1S/C17H17BrN2O2SSe/c18-14-8-6-13(7-9-14)12-16(20-22)17(21)19-10-11-24-23-15-4-2-1-3-5-15/h1-9,22H,10-12H2,(H,19,21)/b20-16+
InChIKeyVYSDUTOYJSPWBC-CAPFRKAQSA-N
XLogP3.77
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 53.77
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-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The IUPAC name of (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide (CID 142589362) is (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The canonical SMILES for (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide is O=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(Br)cc1)=N/O.
What is the InChIKey of (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The InChIKey is VYSDUTOYJSPWBC-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H17BrN2O2SSe/c18-14-8-6-13(7-9-14)12-16(20-22)17(21)19-10-11-24-23-15-4-2-1-3-5-15/h1-9,22H,10-12H2,(H,19,21)/b20-16+.
What are the key properties of (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
(2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide has a molecular weight of 472.27 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-bromophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide is sourced from PubChem (CID 142589362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).