(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide

C13H17IN2O4S — CID 57326812

IUPAC(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide
SMILESCOc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC
InChIInChI=1S/C13H17IN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,18,21H,3-4,6H2,1-2H3,(H,15,17)/b16-10+
InChIKeyQBEUTNOGJIPQFR-MHWRWJLKSA-N
MW424.26 g/mol
LogP1.73
Rot. Bonds7

About (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide

(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide (PubChem CID 57326812) has the molecular formula C13H17IN2O4S and a molecular weight of 424.26 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide
PubChem CID57326812
Molecular FormulaC13H17IN2O4S
Molecular Weight424.26 g/mol
Exact Mass424.00
IUPAC Name(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide
SMILESCOc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC
InChIInChI=1S/C13H17IN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,18,21H,3-4,6H2,1-2H3,(H,15,17)/b16-10+
InChIKeyQBEUTNOGJIPQFR-MHWRWJLKSA-N
XLogP1.73
TPSA80.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide (CID 57326812) is (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide is COc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC.
What is the InChIKey of (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is QBEUTNOGJIPQFR-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H17IN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,18,21H,3-4,6H2,1-2H3,(H,15,17)/b16-10+.
What are the key properties of (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide?
(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 424.26 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).