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

C17H16BrFN2O2S2 — CID 11070285

IUPAC(2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSc1ccc(F)cc1)/C(Cc1ccc(Br)cc1)=N/O
InChIInChI=1S/C17H16BrFN2O2S2/c18-13-3-1-12(2-4-13)11-16(21-23)17(22)20-9-10-24-25-15-7-5-14(19)6-8-15/h1-8,23H,9-11H2,(H,20,22)/b21-16+
InChIKeyNKZKEMFHTWOTPT-LTGZKZEYSA-N
MW443.36 g/mol
LogP4.52
Rot. Bonds8

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

(2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 11070285) has the molecular formula C17H16BrFN2O2S2 and a molecular weight of 443.36 g/mol. Its IUPAC name is (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID11070285
Molecular FormulaC17H16BrFN2O2S2
Molecular Weight443.36 g/mol
Exact Mass441.98
IUPAC Name(2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSc1ccc(F)cc1)/C(Cc1ccc(Br)cc1)=N/O
InChIInChI=1S/C17H16BrFN2O2S2/c18-13-3-1-12(2-4-13)11-16(21-23)17(22)20-9-10-24-25-15-7-5-14(19)6-8-15/h1-8,23H,9-11H2,(H,20,22)/b21-16+
InChIKeyNKZKEMFHTWOTPT-LTGZKZEYSA-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 (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 11070285) is (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSc1ccc(F)cc1)/C(Cc1ccc(Br)cc1)=N/O.
What is the InChIKey of (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is NKZKEMFHTWOTPT-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-12(2-4-13)11-16(21-23)17(22)20-9-10-24-25-15-7-5-14(19)6-8-15/h1-8,23H,9-11H2,(H,20,22)/b21-16+.
What are the key properties of (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(4-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 (2E)-3-(4-bromophenyl)-N-[2-[(4-fluorophenyl)disulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 11070285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).