nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate

C18H18N2NiO2S2 — CID 139178965

IUPACnickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate
SMILESCC(/C=C(\[O-])c1cccs1)=N\CC/N=C(C)/C=C(\[O-])c1cccs1.[Ni+2]
InChIInChI=1S/C18H20N2O2S2.Ni/c1-13(11-15(21)17-5-3-9-23-17)19-7-8-20-14(2)12-16(22)18-6-4-10-24-18;/h3-6,9-12,21-22H,7-8H2,1-2H3;/q;+2/p-2/b15-11-,16-12-,19-13+,20-14+;
InChIKeyIGFIJTVDYCTYSV-FQHGFVCMSA-L
MW417.18 g/mol
LogP2.83
Rot. Bonds7

About nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate

nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate (PubChem CID 139178965) has the molecular formula C18H18N2NiO2S2 and a molecular weight of 417.18 g/mol. Its IUPAC name is nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate.

Molecular Properties

Compound Namenickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate
PubChem CID139178965
Molecular FormulaC18H18N2NiO2S2
Molecular Weight417.18 g/mol
Exact Mass416.02
IUPAC Namenickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate
SMILESCC(/C=C(\[O-])c1cccs1)=N\CC/N=C(C)/C=C(\[O-])c1cccs1.[Ni+2]
InChIInChI=1S/C18H20N2O2S2.Ni/c1-13(11-15(21)17-5-3-9-23-17)19-7-8-20-14(2)12-16(22)18-6-4-10-24-18;/h3-6,9-12,21-22H,7-8H2,1-2H3;/q;+2/p-2/b15-11-,16-12-,19-13+,20-14+;
InChIKeyIGFIJTVDYCTYSV-FQHGFVCMSA-L
XLogP2.83
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate with MolForge

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Related Compounds

europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
CID 167420353
N-butyl-1-thiophen-2-ylethanimine
CID 86108840
2-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]thiophene
CID 143881046
sodium thiophene-2-carboxylate
CID 23672340
(Z)-2-thiophen-2-ylprop-1-en-1-amine
CID 89332768
(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780

Frequently Asked Questions

What is the IUPAC name of nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate?
The IUPAC name of nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate (CID 139178965) is nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate.
What is the SMILES notation for nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate?
The canonical SMILES for nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate is CC(/C=C(\[O-])c1cccs1)=N\CC/N=C(C)/C=C(\[O-])c1cccs1.[Ni+2].
What is the InChIKey of nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate?
The InChIKey is IGFIJTVDYCTYSV-FQHGFVCMSA-L. The full InChI is InChI=1S/C18H20N2O2S2.Ni/c1-13(11-15(21)17-5-3-9-23-17)19-7-8-20-14(2)12-16(22)18-6-4-10-24-18;/h3-6,9-12,21-22H,7-8H2,1-2H3;/q;+2/p-2/b15-11-,16-12-,19-13+,20-14+;.
What are the key properties of nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate?
nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate has a molecular weight of 417.18 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate is sourced from PubChem (CID 139178965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).