copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate

C16H14Cl2CuN3O4S — CID 135773424

IUPACcopper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate
SMILESO.O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O.[Cu+].[N-]=C=S
InChIInChI=1S/C15H12Cl2N2O3.CNS.Cu.H2O/c16-11-5-6-14(12(17)7-11)22-9-15(21)19-18-8-10-3-1-2-4-13(10)20;2-1-3;;/h1-8,20H,9H2,(H,19,21);;;1H2/q;-1;+1;/b18-8+;;;
InChIKeyXZXCJALCHKRTBG-AVRCQQBFSA-N
MW478.82 g/mol
LogP3.06
Rot. Bonds5

About copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate

copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate (PubChem CID 135773424) has the molecular formula C16H14Cl2CuN3O4S and a molecular weight of 478.82 g/mol. Its IUPAC name is copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate.

Molecular Properties

Compound Namecopper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate
PubChem CID135773424
Molecular FormulaC16H14Cl2CuN3O4S
Molecular Weight478.82 g/mol
Exact Mass476.94
IUPAC Namecopper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate
SMILESO.O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O.[Cu+].[N-]=C=S
InChIInChI=1S/C15H12Cl2N2O3.CNS.Cu.H2O/c16-11-5-6-14(12(17)7-11)22-9-15(21)19-18-8-10-3-1-2-4-13(10)20;2-1-3;;/h1-8,20H,9H2,(H,19,21);;;1H2/q;-1;+1;/b18-8+;;;
InChIKeyXZXCJALCHKRTBG-AVRCQQBFSA-N
XLogP3.06
TPSA124.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.82
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 136794072
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135559947
2-(2,4-dichlorophenoxy)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6153860
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
2-(2,4-dichlorophenoxy)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 639603
2-(2,5-dimethylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135560510
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135738463
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135699251
2-(2,4-dichlorophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6870038
2-(2,3-dichlorophenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136808275
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 135569525

Frequently Asked Questions

What is the IUPAC name of copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate?
The IUPAC name of copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate (CID 135773424) is copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate.
What is the SMILES notation for copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate?
The canonical SMILES for copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate is O.O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O.[Cu+].[N-]=C=S.
What is the InChIKey of copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate?
The InChIKey is XZXCJALCHKRTBG-AVRCQQBFSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3.CNS.Cu.H2O/c16-11-5-6-14(12(17)7-11)22-9-15(21)19-18-8-10-3-1-2-4-13(10)20;2-1-3;;/h1-8,20H,9H2,(H,19,21);;;1H2/q;-1;+1;/b18-8+;;;.
What are the key properties of copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate?
copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate has a molecular weight of 478.82 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide;isothiocyanate;hydrate is sourced from PubChem (CID 135773424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).