(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide

C13H18N2O4S — CID 57326814

IUPAC(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESCOc1ccc(C/C(=N\O)C(=O)NCCS)cc1OC
InChIInChI=1S/C13H18N2O4S/c1-18-11-4-3-9(8-12(11)19-2)7-10(15-17)13(16)14-5-6-20/h3-4,8,17,20H,5-7H2,1-2H3,(H,14,16)/b15-10+
InChIKeyRMUZEQHUFXOWEH-XNTDXEJSSA-N
MW298.36 g/mol
LogP1.12
Rot. Bonds7

About (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide

(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (PubChem CID 57326814) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
PubChem CID57326814
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESCOc1ccc(C/C(=N\O)C(=O)NCCS)cc1OC
InChIInChI=1S/C13H18N2O4S/c1-18-11-4-3-9(8-12(11)19-2)7-10(15-17)13(16)14-5-6-20/h3-4,8,17,20H,5-7H2,1-2H3,(H,14,16)/b15-10+
InChIKeyRMUZEQHUFXOWEH-XNTDXEJSSA-N
XLogP1.12
TPSA80.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (CID 57326814) is (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is COc1ccc(C/C(=N\O)C(=O)NCCS)cc1OC.
What is the InChIKey of (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The InChIKey is RMUZEQHUFXOWEH-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-18-11-4-3-9(8-12(11)19-2)7-10(15-17)13(16)14-5-6-20/h3-4,8,17,20H,5-7H2,1-2H3,(H,14,16)/b15-10+.
What are the key properties of (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide has a molecular weight of 298.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).