dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc

C70H45N6O3S9Zn3- — CID 159816353

IUPACdizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccs1.[S-]c1ccccc1-c1nccs1.[Zn+2].[Zn+2].[Zn]
InChIInChI=1S/3C13H9NOS.C13H9NS2.2C9H7NS2.3Zn/c2*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;/h2*1-8,16H;2*1-8,15H;2*1-6,11H;;;/q;;;;;;;2*+2/p-5
InChIKeyGLFZDCZTOSKSMX-UHFFFAOYSA-I
MW1502.94 g/mol
LogP19.76
Rot. Bonds6

About dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc

dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc (PubChem CID 159816353) has the molecular formula C70H45N6O3S9Zn3- and a molecular weight of 1502.94 g/mol. Its IUPAC name is dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc.

Molecular Properties

Compound Namedizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc
PubChem CID159816353
Molecular FormulaC70H45N6O3S9Zn3-
Molecular Weight1502.94 g/mol
Exact Mass1496.89
IUPAC Namedizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccs1.[S-]c1ccccc1-c1nccs1.[Zn+2].[Zn+2].[Zn]
InChIInChI=1S/3C13H9NOS.C13H9NS2.2C9H7NS2.3Zn/c2*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;/h2*1-8,16H;2*1-8,15H;2*1-6,11H;;;/q;;;;;;;2*+2/p-5
InChIKeyGLFZDCZTOSKSMX-UHFFFAOYSA-I
XLogP19.76
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001502.94
LogP ≤ 519.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc?
The IUPAC name of dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc (CID 159816353) is dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc.
What is the SMILES notation for dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc?
The canonical SMILES for dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc is Oc1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nc2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2o1.[S-]c1ccccc1-c1nc2ccccc2s1.[S-]c1ccccc1-c1nccs1.[S-]c1ccccc1-c1nccs1.[Zn+2].[Zn+2].[Zn].
What is the InChIKey of dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc?
The InChIKey is GLFZDCZTOSKSMX-UHFFFAOYSA-I. The full InChI is InChI=1S/3C13H9NOS.C13H9NS2.2C9H7NS2.3Zn/c2*16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;/h2*1-8,16H;2*1-8,15H;2*1-6,11H;;;/q;;;;;;;2*+2/p-5.
What are the key properties of dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc?
dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc has a molecular weight of 1502.94 g/mol, XLogP of 19.76, 6 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)phenol;bis(2-(1,3-benzoxazol-2-yl)benzenethiolate);bis(2-(1,3-thiazol-2-yl)benzenethiolate);zinc is sourced from PubChem (CID 159816353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).