(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide

C19H20F2N2O2S2 — CID 10873290

IUPAC(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCc1cccc(C)c1SSCCNC(=O)/C(Cc1cc(F)cc(F)c1)=N/O
InChIInChI=1S/C19H20F2N2O2S2/c1-12-4-3-5-13(2)18(12)27-26-7-6-22-19(24)17(23-25)10-14-8-15(20)11-16(21)9-14/h3-5,8-9,11,25H,6-7,10H2,1-2H3,(H,22,24)/b23-17+
InChIKeyJAZDFJOTLKXPCW-HAVVHWLPSA-N
MW410.51 g/mol
LogP4.51
Rot. Bonds8

About (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 10873290) has the molecular formula C19H20F2N2O2S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID10873290
Molecular FormulaC19H20F2N2O2S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Name(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCc1cccc(C)c1SSCCNC(=O)/C(Cc1cc(F)cc(F)c1)=N/O
InChIInChI=1S/C19H20F2N2O2S2/c1-12-4-3-5-13(2)18(12)27-26-7-6-22-19(24)17(23-25)10-14-8-15(20)11-16(21)9-14/h3-5,8-9,11,25H,6-7,10H2,1-2H3,(H,22,24)/b23-17+
InChIKeyJAZDFJOTLKXPCW-HAVVHWLPSA-N
XLogP4.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.51
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-(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-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 155554090
(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
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 118733284
(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155513547
(2E)-N-(dithiolan-4-yl)-3-(3-fluorophenyl)-2-hydroxyiminopropanamide
CID 176213822
(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10026406
(2E)-3-(3,5-difluorophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyimino-propanamide
CID 10894647

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 10873290) is (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide is Cc1cccc(C)c1SSCCNC(=O)/C(Cc1cc(F)cc(F)c1)=N/O.
What is the InChIKey of (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is JAZDFJOTLKXPCW-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H20F2N2O2S2/c1-12-4-3-5-13(2)18(12)27-26-7-6-22-19(24)17(23-25)10-14-8-15(20)11-16(21)9-14/h3-5,8-9,11,25H,6-7,10H2,1-2H3,(H,22,24)/b23-17+.
What are the key properties of (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 410.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,5-difluorophenyl)-N-[2-[(2,6-dimethylphenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 10873290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).