manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate

C17H14MnN3O2S — CID 139074438

IUPACmanganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
SMILES[Mn+3].[N-]=C=S.[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-]
InChIInChI=1S/C16H16N2O2.CNS.Mn/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2-1-3;/h1-8,11-12,19-20H,9-10H2;;/q;-1;+3/p-2/b17-11+,18-12+;;
InChIKeyFLIMBRLTJDWXKS-SNTCFBDDSA-L
MW379.32 g/mol
LogP2.03
Rot. Bonds5

About manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate

manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate (PubChem CID 139074438) has the molecular formula C17H14MnN3O2S and a molecular weight of 379.32 g/mol. Its IUPAC name is manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate.

Molecular Properties

Compound Namemanganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
PubChem CID139074438
Molecular FormulaC17H14MnN3O2S
Molecular Weight379.32 g/mol
Exact Mass379.02
IUPAC Namemanganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
SMILES[Mn+3].[N-]=C=S.[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-]
InChIInChI=1S/C16H16N2O2.CNS.Mn/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2-1-3;/h1-8,11-12,19-20H,9-10H2;;/q;-1;+3/p-2/b17-11+,18-12+;;
InChIKeyFLIMBRLTJDWXKS-SNTCFBDDSA-L
XLogP2.03
TPSA93.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
CID 139178755
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434
sodium 2-(propyliminomethyl)phenolate
CID 102119842
bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate
CID 139072775
bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
CID 139160511
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
bis(4-chloropyridine);cobalt(3+);methanol;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;perchlorate
CID 139080116
tetrapotassium;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);neptunium;tetrakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);octakis(oxygen(2-));bis(pyridine)
CID 139158757
bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide
CID 139076139

Frequently Asked Questions

What is the IUPAC name of manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate?
The IUPAC name of manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate (CID 139074438) is manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate.
What is the SMILES notation for manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate?
The canonical SMILES for manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate is [Mn+3].[N-]=C=S.[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].
What is the InChIKey of manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate?
The InChIKey is FLIMBRLTJDWXKS-SNTCFBDDSA-L. The full InChI is InChI=1S/C16H16N2O2.CNS.Mn/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2-1-3;/h1-8,11-12,19-20H,9-10H2;;/q;-1;+3/p-2/b17-11+,18-12+;;.
What are the key properties of manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate?
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate has a molecular weight of 379.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate is sourced from PubChem (CID 139074438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).