(2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide

C17H16ClFN2O2S2 — CID 10905411

IUPAC(2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide
SMILESO=C(NCCSSc1ccc(Cl)cc1)/C(Cc1ccc(F)cc1)=N/O
InChIInChI=1S/C17H16ClFN2O2S2/c18-13-3-7-15(8-4-13)25-24-10-9-20-17(22)16(21-23)11-12-1-5-14(19)6-2-12/h1-8,23H,9-11H2,(H,20,22)/b21-16+
InChIKeyOPDYWIIGSNODLN-LTGZKZEYSA-N
MW398.91 g/mol
LogP4.41
Rot. Bonds8

About (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide

(2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide (PubChem CID 10905411) has the molecular formula C17H16ClFN2O2S2 and a molecular weight of 398.91 g/mol. Its IUPAC name is (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide
PubChem CID10905411
Molecular FormulaC17H16ClFN2O2S2
Molecular Weight398.91 g/mol
Exact Mass398.03
IUPAC Name(2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide
SMILESO=C(NCCSSc1ccc(Cl)cc1)/C(Cc1ccc(F)cc1)=N/O
InChIInChI=1S/C17H16ClFN2O2S2/c18-13-3-7-15(8-4-13)25-24-10-9-20-17(22)16(21-23)11-12-1-5-14(19)6-2-12/h1-8,23H,9-11H2,(H,20,22)/b21-16+
InChIKeyOPDYWIIGSNODLN-LTGZKZEYSA-N
XLogP4.41
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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

(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 155516547
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 155528027
(2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733280
(2Z)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733281
(2Z)-3-(3,5-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,5-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733286
(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
CID 155544130
(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10873290
(2E)-3-(3,5-difluorophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyimino-propanamide
CID 10894647
(2E)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 11005732
(2Z)-3-(3,5-difluorophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 44461826
3-(4-fluorophenyl)-N-[2-[2-[[3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 85363855
(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-phenylsulfanylselanylethyl)propanamide
CID 142589364

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide (CID 10905411) is (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide is O=C(NCCSSc1ccc(Cl)cc1)/C(Cc1ccc(F)cc1)=N/O.
What is the InChIKey of (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide?
The InChIKey is OPDYWIIGSNODLN-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S2/c18-13-3-7-15(8-4-13)25-24-10-9-20-17(22)16(21-23)11-12-1-5-14(19)6-2-12/h1-8,23H,9-11H2,(H,20,22)/b21-16+.
What are the key properties of (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide?
(2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide has a molecular weight of 398.91 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-[(4-chlorophenyl)disulfanyl]ethyl]-3-(4-fluorophenyl)-2-hydroxyiminopropanamide is sourced from PubChem (CID 10905411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).