nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)

C32H22N4NiO2S2 — CID 170905301

IUPACnickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
SMILES[Ni+2].[O-]c1ccccc1/C=N/c1nc(-c2ccccc2)cs1.[O-]c1ccccc1/C=N/c1nc(-c2ccccc2)cs1
InChIInChI=1S/2C16H12N2OS.Ni/c2*19-15-9-5-4-8-13(15)10-17-16-18-14(11-20-16)12-6-2-1-3-7-12;/h2*1-11,19H;/q;;+2/p-2/b2*17-10+;
InChIKeyJEPVZRUUYYAAEN-WVWZWRPUSA-L
MW617.38 g/mol
LogP7.27
Rot. Bonds6

About nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)

nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate) (PubChem CID 170905301) has the molecular formula C32H22N4NiO2S2 and a molecular weight of 617.38 g/mol. Its IUPAC name is nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate).

Molecular Properties

Compound Namenickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
PubChem CID170905301
Molecular FormulaC32H22N4NiO2S2
Molecular Weight617.38 g/mol
Exact Mass616.05
IUPAC Namenickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
SMILES[Ni+2].[O-]c1ccccc1/C=N/c1nc(-c2ccccc2)cs1.[O-]c1ccccc1/C=N/c1nc(-c2ccccc2)cs1
InChIInChI=1S/2C16H12N2OS.Ni/c2*19-15-9-5-4-8-13(15)10-17-16-18-14(11-20-16)12-6-2-1-3-7-12;/h2*1-11,19H;/q;;+2/p-2/b2*17-10+;
InChIKeyJEPVZRUUYYAAEN-WVWZWRPUSA-L
XLogP7.27
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.38
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cobalt;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate
CID 138395289
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465
5-bromo-2-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135489146
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
CID 135539795
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)
CID 53474272
1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)
CID 53474180
(E)-N-(4-phenyl-1,3-thiazol-2-yl)butan-1-imine
CID 119086097
8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid
CID 1253244
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)?
The IUPAC name of nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate) (CID 170905301) is nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate).
What is the SMILES notation for nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)?
The canonical SMILES for nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate) is [Ni+2].[O-]c1ccccc1/C=N/c1nc(-c2ccccc2)cs1.[O-]c1ccccc1/C=N/c1nc(-c2ccccc2)cs1.
What is the InChIKey of nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)?
The InChIKey is JEPVZRUUYYAAEN-WVWZWRPUSA-L. The full InChI is InChI=1S/2C16H12N2OS.Ni/c2*19-15-9-5-4-8-13(15)10-17-16-18-14(11-20-16)12-6-2-1-3-7-12;/h2*1-11,19H;/q;;+2/p-2/b2*17-10+;.
What are the key properties of nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)?
nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate) has a molecular weight of 617.38 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate) is sourced from PubChem (CID 170905301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).