(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide

C11H12BrFN2O2S — CID 57326810

IUPAC(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C11H12BrFN2O2S/c12-8-5-7(1-2-9(8)13)6-10(15-17)11(16)14-3-4-18/h1-2,5,17-18H,3-4,6H2,(H,14,16)/b15-10+
InChIKeyVFTXFIQHRQEGIB-XNTDXEJSSA-N
MW335.20 g/mol
LogP2.01
Rot. Bonds5

About (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide

(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (PubChem CID 57326810) has the molecular formula C11H12BrFN2O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
PubChem CID57326810
Molecular FormulaC11H12BrFN2O2S
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C11H12BrFN2O2S/c12-8-5-7(1-2-9(8)13)6-10(15-17)11(16)14-3-4-18/h1-2,5,17-18H,3-4,6H2,(H,14,16)/b15-10+
InChIKeyVFTXFIQHRQEGIB-XNTDXEJSSA-N
XLogP2.01
TPSA61.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (CID 57326810) is (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is O=C(NCCS)/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The InChIKey is VFTXFIQHRQEGIB-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H12BrFN2O2S/c12-8-5-7(1-2-9(8)13)6-10(15-17)11(16)14-3-4-18/h1-2,5,17-18H,3-4,6H2,(H,14,16)/b15-10+.
What are the key properties of (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide has a molecular weight of 335.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).