dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride

C30H18Cl2N4O6S2Zn2 — CID 135584796

IUPACdizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride
SMILESO=S1(=O)[N-]/C(=C/c2nc3ccccc3o2)c2ccccc21.O=S1(=O)[N-]/C(=C\c2nc3ccccc3o2)c2ccccc21.[Cl-].[Cl-].[Zn+2].[Zn+2]
InChIInChI=1S/2C15H9N2O3S.2ClH.2Zn/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;2*1H;;/q2*-1;;;2*+2/p-2/b12-9+;12-9-;;;;
InChIKeyOKGBJKVHBPEYJS-UOBKXYBSSA-L
MW796.32 g/mol
LogP0.81
Rot. Bonds2

About dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride

dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride (PubChem CID 135584796) has the molecular formula C30H18Cl2N4O6S2Zn2 and a molecular weight of 796.32 g/mol. Its IUPAC name is dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride.

Molecular Properties

Compound Namedizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride
PubChem CID135584796
Molecular FormulaC30H18Cl2N4O6S2Zn2
Molecular Weight796.32 g/mol
Exact Mass791.86
IUPAC Namedizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride
SMILESO=S1(=O)[N-]/C(=C/c2nc3ccccc3o2)c2ccccc21.O=S1(=O)[N-]/C(=C\c2nc3ccccc3o2)c2ccccc21.[Cl-].[Cl-].[Zn+2].[Zn+2]
InChIInChI=1S/2C15H9N2O3S.2ClH.2Zn/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;2*1H;;/q2*-1;;;2*+2/p-2/b12-9+;12-9-;;;;
InChIKeyOKGBJKVHBPEYJS-UOBKXYBSSA-L
XLogP0.81
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride with MolForge

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Related Compounds

3-(1,3-benzoxazol-2-ylmethylidene)-1H-indol-2-one
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2-(2-adamantylidenemethyl)-1,3-benzoxazole
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2-[(E)-1,3-benzoxazol-3-id-2-ylidenemethyl]-1,3-benzoxazole;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 21030477
2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole
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2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
(Z)-3-(1,3-benzoxazol-2-yl)-2-hydroxyprop-2-enoic acid
CID 135435078
2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]-1,3-benzoxazole
CID 12074272
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CID 14738165
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CID 78801989
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2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281

Frequently Asked Questions

What is the IUPAC name of dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride?
The IUPAC name of dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride (CID 135584796) is dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride.
What is the SMILES notation for dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride?
The canonical SMILES for dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride is O=S1(=O)[N-]/C(=C/c2nc3ccccc3o2)c2ccccc21.O=S1(=O)[N-]/C(=C\c2nc3ccccc3o2)c2ccccc21.[Cl-].[Cl-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride?
The InChIKey is OKGBJKVHBPEYJS-UOBKXYBSSA-L. The full InChI is InChI=1S/2C15H9N2O3S.2ClH.2Zn/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;2*1H;;/q2*-1;;;2*+2/p-2/b12-9+;12-9-;;;;.
What are the key properties of dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride?
dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride has a molecular weight of 796.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;(3Z)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;(3E)-3-(1,3-benzoxazol-2-ylmethylidene)-1,2-benzothiazol-2-ide 1,1-dioxide;dichloride is sourced from PubChem (CID 135584796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).