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

C17H16F2N2O2SSe — CID 142589367

IUPAC(2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
SMILESO=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(F)c(F)c1)=N/O
InChIInChI=1S/C17H16F2N2O2SSe/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+
InChIKeyWRSFQYNQUONQCJ-LTGZKZEYSA-N
MW429.35 g/mol
LogP3.28
Rot. Bonds8

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

(2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide (PubChem CID 142589367) has the molecular formula C17H16F2N2O2SSe and a molecular weight of 429.35 g/mol. Its IUPAC name is (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
PubChem CID142589367
Molecular FormulaC17H16F2N2O2SSe
Molecular Weight429.35 g/mol
Exact Mass430.01
IUPAC Name(2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
SMILESO=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(F)c(F)c1)=N/O
InChIInChI=1S/C17H16F2N2O2SSe/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+
InChIKeyWRSFQYNQUONQCJ-LTGZKZEYSA-N
XLogP3.28
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.28
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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Related Compounds

(2Z)-2-(hydroxyimino)-2-phenyl-N-(2-phenylethyl)ethanamide
CID 6401233
(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589376
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldiselanyl]ethyl]-3-phenylpropanamide
CID 142589380
(2E)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589383
(2E)-2-hydroxyimino-3-phenyl-N-(2-sulfanylethyl)propanamide
CID 57326716
(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326807
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 155537700
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155548945
(2E)-2-hydroxyimino-3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 155560951
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
(2Z)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733281
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 118733283

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The IUPAC name of (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide (CID 142589367) is (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide is O=C(NCC[Se]Sc1ccccc1)/C(Cc1ccc(F)c(F)c1)=N/O.
What is the InChIKey of (2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
The InChIKey is WRSFQYNQUONQCJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H16F2N2O2SSe/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-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide?
(2E)-3-(3,4-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide has a molecular weight of 429.35 g/mol, XLogP of 3.28, 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-difluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide is sourced from PubChem (CID 142589367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).