copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate

C17H15ClCuN4O2S — CID 139069480

IUPACcopper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate
SMILESO.[Cu+2].[N-]=C=S.[O-]c1ccc(Cl)cc1/C=N/CCc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14ClN3O.CNS.Cu.H2O/c17-12-5-6-15(21)11(9-12)10-18-8-7-16-19-13-3-1-2-4-14(13)20-16;2-1-3;;/h1-6,9-10,21H,7-8H2,(H,19,20);;;1H2/q;-1;+2;/p-1/b18-10+;;;
InChIKeyKBQODFWYIXSJCN-ARMBBCOKSA-M
MW438.40 g/mol
LogP2.78
Rot. Bonds4

About copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate

copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate (PubChem CID 139069480) has the molecular formula C17H15ClCuN4O2S and a molecular weight of 438.40 g/mol. Its IUPAC name is copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate.

Molecular Properties

Compound Namecopper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate
PubChem CID139069480
Molecular FormulaC17H15ClCuN4O2S
Molecular Weight438.40 g/mol
Exact Mass436.99
IUPAC Namecopper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate
SMILESO.[Cu+2].[N-]=C=S.[O-]c1ccc(Cl)cc1/C=N/CCc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14ClN3O.CNS.Cu.H2O/c17-12-5-6-15(21)11(9-12)10-18-8-7-16-19-13-3-1-2-4-14(13)20-16;2-1-3;;/h1-6,9-10,21H,7-8H2,(H,19,20);;;1H2/q;-1;+2;/p-1/b18-10+;;;
InChIKeyKBQODFWYIXSJCN-ARMBBCOKSA-M
XLogP2.78
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;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-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-[2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]phenyl]phenyl]methanimine
CID 10838999
copper;N-[2-(1H-benzimidazol-2-yl)ethyl]-1-quinolin-2-ylmethanimine;dichloride
CID 71816376
CID 87640795
CID 87640795
2-(6-chloro-1H-benzimidazol-2-yl)ethanamine;hydrochloride
CID 46736450
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 66526945
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-4-chlorobenzenesulfonamide
CID 46379462
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454

Frequently Asked Questions

What is the IUPAC name of copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate?
The IUPAC name of copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate (CID 139069480) is copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate.
What is the SMILES notation for copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate?
The canonical SMILES for copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate is O.[Cu+2].[N-]=C=S.[O-]c1ccc(Cl)cc1/C=N/CCc1nc2ccccc2[nH]1.
What is the InChIKey of copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate?
The InChIKey is KBQODFWYIXSJCN-ARMBBCOKSA-M. The full InChI is InChI=1S/C16H14ClN3O.CNS.Cu.H2O/c17-12-5-6-15(21)11(9-12)10-18-8-7-16-19-13-3-1-2-4-14(13)20-16;2-1-3;;/h1-6,9-10,21H,7-8H2,(H,19,20);;;1H2/q;-1;+2;/p-1/b18-10+;;;.
What are the key properties of copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate?
copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate has a molecular weight of 438.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolate;isothiocyanate;hydrate is sourced from PubChem (CID 139069480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).