dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)

C52H32N4O4S4Zn2 — CID 139119825

IUPACdizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
SMILES[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[Zn+2].[Zn+2]
InChIInChI=1S/4C13H9NOS.2Zn/c4*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h4*1-8,15H;;/q;;;;2*+2/p-4
InChIKeyCISZUOCQPKNZOS-UHFFFAOYSA-J
MW1035.90 g/mol
LogP12.14
Rot. Bonds4

About dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)

dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate) (PubChem CID 139119825) has the molecular formula C52H32N4O4S4Zn2 and a molecular weight of 1035.90 g/mol. Its IUPAC name is dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate).

Molecular Properties

Compound Namedizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
PubChem CID139119825
Molecular FormulaC52H32N4O4S4Zn2
Molecular Weight1035.90 g/mol
Exact Mass1031.99
IUPAC Namedizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
SMILES[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[Zn+2].[Zn+2]
InChIInChI=1S/4C13H9NOS.2Zn/c4*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h4*1-8,15H;;/q;;;;2*+2/p-4
InChIKeyCISZUOCQPKNZOS-UHFFFAOYSA-J
XLogP12.14
TPSA143.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.90
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)
CID 56654205
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
4-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 135218835
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropan-1-amine
CID 117420242
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)?
The IUPAC name of dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate) (CID 139119825) is dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate).
What is the SMILES notation for dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)?
The canonical SMILES for dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate) is [O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)?
The InChIKey is CISZUOCQPKNZOS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C13H9NOS.2Zn/c4*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h4*1-8,15H;;/q;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)?
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate) has a molecular weight of 1035.90 g/mol, XLogP of 12.14, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate) is sourced from PubChem (CID 139119825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).