(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide

C12H15IN2O3S — CID 57326809

IUPAC(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide
SMILESCOc1ccc(C/C(=N\O)C(=O)NCCS)cc1I
InChIInChI=1S/C12H15IN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,17,19H,4-5,7H2,1H3,(H,14,16)/b15-10+
InChIKeyUGWIIYINTVVFGS-XNTDXEJSSA-N
MW394.23 g/mol
LogP1.72
Rot. Bonds6

About (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide

(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide (PubChem CID 57326809) has the molecular formula C12H15IN2O3S and a molecular weight of 394.23 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide
PubChem CID57326809
Molecular FormulaC12H15IN2O3S
Molecular Weight394.23 g/mol
Exact Mass393.98
IUPAC Name(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide
SMILESCOc1ccc(C/C(=N\O)C(=O)NCCS)cc1I
InChIInChI=1S/C12H15IN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,17,19H,4-5,7H2,1H3,(H,14,16)/b15-10+
InChIKeyUGWIIYINTVVFGS-XNTDXEJSSA-N
XLogP1.72
TPSA70.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(2E)-2-hydroxyimino-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
CID 51003529
(2E)-2-hydroxyimino-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-sulfanylethyl)propanamide
CID 57326812
N-isopropyl-3-(4-methoxyphenyl)propanamide
CID 897290
2-(1-Mercapto-ethyl)-4-methyl-pentanoic acid [2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-amide
CID 9799316
(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326711
(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydrazinylidene-N-(2-sulfanylethyl)propanamide
CID 57326713
(2E)-3-(3-bromo-4-methoxyphenyl)-2-methoxyimino-N-(2-sulfanylethyl)propanamide
CID 57326715
(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide
CID 57326717
(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326814
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methoxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 155553299
3-(4-methoxyphenyl)-N-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3238762
N-(butan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3238064

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide (CID 57326809) is (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide is COc1ccc(C/C(=N\O)C(=O)NCCS)cc1I.
What is the InChIKey of (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is UGWIIYINTVVFGS-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H15IN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,17,19H,4-5,7H2,1H3,(H,14,16)/b15-10+.
What are the key properties of (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide?
(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 394.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).