(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide

C13H18N2O3S2 — CID 51003529

IUPAC(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
SMILESCOc1cc(C/C(=N\O)C(=O)NCCS)ccc1SC
InChIInChI=1S/C13H18N2O3S2/c1-18-11-8-9(3-4-12(11)20-2)7-10(15-17)13(16)14-5-6-19/h3-4,8,17,19H,5-7H2,1-2H3,(H,14,16)/b15-10+
InChIKeyRIWCSEUOIPXWOB-XNTDXEJSSA-N
MW314.43 g/mol
LogP1.84
Rot. Bonds7

About (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide

(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide (PubChem CID 51003529) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
PubChem CID51003529
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
SMILESCOc1cc(C/C(=N\O)C(=O)NCCS)ccc1SC
InChIInChI=1S/C13H18N2O3S2/c1-18-11-8-9(3-4-12(11)20-2)7-10(15-17)13(16)14-5-6-19/h3-4,8,17,19H,5-7H2,1-2H3,(H,14,16)/b15-10+
InChIKeyRIWCSEUOIPXWOB-XNTDXEJSSA-N
XLogP1.84
TPSA70.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.84
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)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide (CID 51003529) is (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide is COc1cc(C/C(=N\O)C(=O)NCCS)ccc1SC.
What is the InChIKey of (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is RIWCSEUOIPXWOB-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-18-11-8-9(3-4-12(11)20-2)7-10(15-17)13(16)14-5-6-19/h3-4,8,17,19H,5-7H2,1-2H3,(H,14,16)/b15-10+.
What are the key properties of (2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide?
(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 314.43 g/mol, XLogP of 1.84, 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-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 51003529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).