zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)

C28H22N8S2Zn — CID 140829847

IUPACzinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)
SMILESC/C(=N/N=c1\[n-]c2ccccc2s1)c1ccccn1.C/C(=N\N=c1/[n-]c2ccccc2s1)c1ccccn1.[Zn+2]
InChIInChI=1S/2C14H11N4S.Zn/c2*1-10(11-6-4-5-9-15-11)17-18-14-16-12-7-2-3-8-13(12)19-14;/h2*2-9H,1H3;/q2*-1;+2/b17-10+;17-10-;
InChIKeyLDFOMUXXPRRILC-XELOZCAVSA-N
MW600.06 g/mol
LogP5.15
Rot. Bonds4

About zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)

zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine) (PubChem CID 140829847) has the molecular formula C28H22N8S2Zn and a molecular weight of 600.06 g/mol. Its IUPAC name is zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine).

Molecular Properties

Compound Namezinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)
PubChem CID140829847
Molecular FormulaC28H22N8S2Zn
Molecular Weight600.06 g/mol
Exact Mass598.07
IUPAC Namezinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)
SMILESC/C(=N/N=c1\[n-]c2ccccc2s1)c1ccccn1.C/C(=N\N=c1/[n-]c2ccccc2s1)c1ccccn1.[Zn+2]
InChIInChI=1S/2C14H11N4S.Zn/c2*1-10(11-6-4-5-9-15-11)17-18-14-16-12-7-2-3-8-13(12)19-14;/h2*2-9H,1H3;/q2*-1;+2/b17-10+;17-10-;
InChIKeyLDFOMUXXPRRILC-XELOZCAVSA-N
XLogP5.15
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.06
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1,3-dimethyl-N-[(E)-1-pyridin-2-ylethylideneamino]benzimidazol-2-imine
CID 13436342
CID 152756166
CID 152756166
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
2-[[(E)-1-pyridin-2-ylethylidenehydrazinylidene]methyl]phenol
CID 135735412
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
N-methoxy-1-pyridin-2-ylethanimine
CID 87078601
1-pyridin-2-ylethanethione
CID 89010255
1-pyridin-2-yl-N-[3-(1-pyridin-2-ylethylideneamino)propyl]ethanimine
CID 14907728
N-butyl-1-pyridin-2-ylethanimine
CID 583773
copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
CID 50909621
bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
CID 5036858
2-(1-pyridin-2-ylethylideneamino)benzenethiol
CID 135426936

Frequently Asked Questions

What is the IUPAC name of zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)?
The IUPAC name of zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine) (CID 140829847) is zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine).
What is the SMILES notation for zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)?
The canonical SMILES for zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine) is C/C(=N/N=c1\[n-]c2ccccc2s1)c1ccccn1.C/C(=N\N=c1/[n-]c2ccccc2s1)c1ccccn1.[Zn+2].
What is the InChIKey of zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)?
The InChIKey is LDFOMUXXPRRILC-XELOZCAVSA-N. The full InChI is InChI=1S/2C14H11N4S.Zn/c2*1-10(11-6-4-5-9-15-11)17-18-14-16-12-7-2-3-8-13(12)19-14;/h2*2-9H,1H3;/q2*-1;+2/b17-10+;17-10-;.
What are the key properties of zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine)?
zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine) has a molecular weight of 600.06 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((E)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-3-id-2-imine) is sourced from PubChem (CID 140829847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).