(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide

C17H16BrFN2O2S2 — CID 10026406

IUPAC(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N\O
InChIInChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16-
InChIKeyUXGRUSNDMCXQMD-PGMHBOJBSA-N
MW443.36 g/mol
LogP4.52
Rot. Bonds8

About (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide

(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 10026406) has the molecular formula C17H16BrFN2O2S2 and a molecular weight of 443.36 g/mol. Its IUPAC name is (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID10026406
Molecular FormulaC17H16BrFN2O2S2
Molecular Weight443.36 g/mol
Exact Mass441.98
IUPAC Name(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N\O
InChIInChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16-
InChIKeyUXGRUSNDMCXQMD-PGMHBOJBSA-N
XLogP4.52
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 10026406) is (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N\O.
What is the InChIKey of (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is UXGRUSNDMCXQMD-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,23H,8-9,11H2,(H,20,22)/b21-16-.
What are the key properties of (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 443.36 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(3-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 10026406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).