2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide

C26H27N3O3S — CID 5349368

IUPAC2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(SCC(=O)N/N=C/c2ccc(OCC(=O)NC(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-8-14-24(15-9-19)33-18-26(31)29-27-16-21-10-12-23(13-11-21)32-17-25(30)28-20(2)22-6-4-3-5-7-22/h3-16,20H,17-18H2,1-2H3,(H,28,30)(H,29,31)/b27-16+
InChIKeyJQBOVGWUYMCMQI-JVWAILMASA-N
MW461.59 g/mol
LogP4.49
Rot. Bonds10

About 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide

2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide (PubChem CID 5349368) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide
PubChem CID5349368
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(SCC(=O)N/N=C/c2ccc(OCC(=O)NC(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-8-14-24(15-9-19)33-18-26(31)29-27-16-21-10-12-23(13-11-21)32-17-25(30)28-20(2)22-6-4-3-5-7-22/h3-16,20H,17-18H2,1-2H3,(H,28,30)(H,29,31)/b27-16+
InChIKeyJQBOVGWUYMCMQI-JVWAILMASA-N
XLogP4.49
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.49
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'}

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide
CID 126122043
N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6385994
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 6106681
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863602
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
N-(2-bromophenyl)-N'-[(Z)-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 6072071
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863538
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
2-(4-methylphenoxy)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5401746
N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 3413827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide (CID 5349368) is 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide is Cc1ccc(SCC(=O)N/N=C/c2ccc(OCC(=O)NC(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide?
The InChIKey is JQBOVGWUYMCMQI-JVWAILMASA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-19-8-14-24(15-9-19)33-18-26(31)29-27-16-21-10-12-23(13-11-21)32-17-25(30)28-20(2)22-6-4-3-5-7-22/h3-16,20H,17-18H2,1-2H3,(H,28,30)(H,29,31)/b27-16+.
What are the key properties of 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide?
2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 5349368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).