(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide

C13H17BrN2O3S — CID 57326715

IUPAC(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide
SMILESCO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCS
InChIInChI=1S/C13H17BrN2O3S/c1-18-12-4-3-9(7-10(12)14)8-11(16-19-2)13(17)15-5-6-20/h3-4,7,20H,5-6,8H2,1-2H3,(H,15,17)/b16-11+
InChIKeyKAHAQDFHCDFNOX-LFIBNONCSA-N
MW361.26 g/mol
LogP2.05
Rot. Bonds7

About (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide

(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide (PubChem CID 57326715) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide
PubChem CID57326715
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide
SMILESCO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCS
InChIInChI=1S/C13H17BrN2O3S/c1-18-12-4-3-9(7-10(12)14)8-11(16-19-2)13(17)15-5-6-20/h3-4,7,20H,5-6,8H2,1-2H3,(H,15,17)/b16-11+
InChIKeyKAHAQDFHCDFNOX-LFIBNONCSA-N
XLogP2.05
TPSA59.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide (CID 57326715) is (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide is CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCS.
What is the InChIKey of (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide?
The InChIKey is KAHAQDFHCDFNOX-LFIBNONCSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-18-12-4-3-9(7-10(12)14)8-11(16-19-2)13(17)15-5-6-20/h3-4,7,20H,5-6,8H2,1-2H3,(H,15,17)/b16-11+.
What are the key properties of (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide?
(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide has a molecular weight of 361.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).