zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)

C30H18N4O4S4Zn — CID 135462979

IUPACzinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)
SMILESO=S1(=O)[N-]/C(=C\c2nc3ccccc3s2)c2ccccc21.O=S1(=O)[N-]/C(=C\c2nc3ccccc3s2)c2ccccc21.[Zn+2]
InChIInChI=1S/2C15H9N2O2S2.Zn/c2*18-21(19)14-8-4-1-5-10(14)12(17-21)9-15-16-11-6-2-3-7-13(11)20-15;/h2*1-9H;/q2*-1;+2/b2*12-9-;
InChIKeySMEMINNLWIRYCA-PIQLPZBWSA-N
MW692.16 g/mol
LogP7.74
Rot. Bonds2

About zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)

zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide) (PubChem CID 135462979) has the molecular formula C30H18N4O4S4Zn and a molecular weight of 692.16 g/mol. Its IUPAC name is zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide).

Molecular Properties

Compound Namezinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)
PubChem CID135462979
Molecular FormulaC30H18N4O4S4Zn
Molecular Weight692.16 g/mol
Exact Mass689.95
IUPAC Namezinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)
SMILESO=S1(=O)[N-]/C(=C\c2nc3ccccc3s2)c2ccccc21.O=S1(=O)[N-]/C(=C\c2nc3ccccc3s2)c2ccccc21.[Zn+2]
InChIInChI=1S/2C15H9N2O2S2.Zn/c2*18-21(19)14-8-4-1-5-10(14)12(17-21)9-15-16-11-6-2-3-7-13(11)20-15;/h2*1-9H;/q2*-1;+2/b2*12-9-;
InChIKeySMEMINNLWIRYCA-PIQLPZBWSA-N
XLogP7.74
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.16
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
(2E,5R)-2-(1,3-benzothiazol-2-ylmethylidene)-5-methyl-1,3-thiazolidin-4-one
CID 2378313
2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
CID 23719498
(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 2384628
2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
CID 11790904
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
1-(1,3-benzothiazol-2-yl)-N-tert-butylmethanimine
CID 102287449
2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 21030499

Frequently Asked Questions

What is the IUPAC name of zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)?
The IUPAC name of zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide) (CID 135462979) is zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide).
What is the SMILES notation for zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)?
The canonical SMILES for zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide) is O=S1(=O)[N-]/C(=C\c2nc3ccccc3s2)c2ccccc21.O=S1(=O)[N-]/C(=C\c2nc3ccccc3s2)c2ccccc21.[Zn+2].
What is the InChIKey of zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)?
The InChIKey is SMEMINNLWIRYCA-PIQLPZBWSA-N. The full InChI is InChI=1S/2C15H9N2O2S2.Zn/c2*18-21(19)14-8-4-1-5-10(14)12(17-21)9-15-16-11-6-2-3-7-13(11)20-15;/h2*1-9H;/q2*-1;+2/b2*12-9-;.
What are the key properties of zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide)?
zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide) has a molecular weight of 692.16 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide) is sourced from PubChem (CID 135462979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).