2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide

C17H18ClN3O2S — CID 78841430

IUPAC2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)C(C)O/N=C(/N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClN3O2S/c1-11(17(22)20-14-6-8-15(24-2)9-7-14)23-21-16(19)12-4-3-5-13(18)10-12/h3-11H,1-2H3,(H2,19,21)(H,20,22)
InChIKeyHSZUUNCHFSIOOT-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.73
Rot. Bonds6

About 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide

2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide (PubChem CID 78841430) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide
PubChem CID78841430
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)C(C)O/N=C(/N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClN3O2S/c1-11(17(22)20-14-6-8-15(24-2)9-7-14)23-21-16(19)12-4-3-5-13(18)10-12/h3-11H,1-2H3,(H2,19,21)(H,20,22)
InChIKeyHSZUUNCHFSIOOT-UHFFFAOYSA-N
XLogP3.73
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(2-methylsulfanylphenyl)propanamide
CID 134042793
2-[[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(2,6-dimethylphenyl)propanamide
CID 76854416
2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(2-propan-2-ylphenyl)propanamide
CID 55435620
(2S)-N-(4-acetylphenyl)-2-[[amino(phenyl)methylidene]amino]oxypropanamide
CID 2478819
(2R)-N-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893717
2-[(E)-[amino-(4-fluorophenyl)methylidene]amino]oxy-N-(4-iodophenyl)propanamide
CID 55523749
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72691924
1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 63649694
2-(3-chlorophenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 11839697
2-[[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72692184
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4940345
N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide
CID 55365572

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide (CID 78841430) is 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide is CSc1ccc(NC(=O)C(C)O/N=C(/N)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide?
The InChIKey is HSZUUNCHFSIOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-11(17(22)20-14-6-8-15(24-2)9-7-14)23-21-16(19)12-4-3-5-13(18)10-12/h3-11H,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide?
2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide has a molecular weight of 363.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[amino-(3-chlorophenyl)methylidene]amino]oxy-N-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 78841430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).