zinc 1,3-benzothiazole-2-thiolate

C7H4NS2Zn+ — CID 25200224

IUPACzinc 1,3-benzothiazole-2-thiolate
SMILES[S-]c1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/C7H5NS2.Zn/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+2/p-1
InChIKeyJLKZUNOWPPEBPX-UHFFFAOYSA-M
MW231.64 g/mol
LogP2.20
Rot. Bonds

About zinc 1,3-benzothiazole-2-thiolate

zinc 1,3-benzothiazole-2-thiolate (PubChem CID 25200224) has the molecular formula C7H4NS2Zn+ and a molecular weight of 231.64 g/mol. Its IUPAC name is zinc 1,3-benzothiazole-2-thiolate.

Molecular Properties

Compound Namezinc 1,3-benzothiazole-2-thiolate
PubChem CID25200224
Molecular FormulaC7H4NS2Zn+
Molecular Weight231.64 g/mol
Exact Mass229.91
IUPAC Namezinc 1,3-benzothiazole-2-thiolate
SMILES[S-]c1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/C7H5NS2.Zn/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+2/p-1
InChIKeyJLKZUNOWPPEBPX-UHFFFAOYSA-M
XLogP2.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octakis(1,3-benzothiazole-2-thiolate);tetrakis(dichloromethane);tetrakis(nickel(2+))
CID 139159458
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-ethyl-1,3-benzothiazole
CID 123878265
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
7-chloro-1,3-benzothiazole-2-thiolate
CID 86306807
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
1,3-benzothiazol-2-yl(triphenyl)stannane
CID 4106139
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766

Frequently Asked Questions

What is the IUPAC name of zinc 1,3-benzothiazole-2-thiolate?
The IUPAC name of zinc 1,3-benzothiazole-2-thiolate (CID 25200224) is zinc 1,3-benzothiazole-2-thiolate.
What is the SMILES notation for zinc 1,3-benzothiazole-2-thiolate?
The canonical SMILES for zinc 1,3-benzothiazole-2-thiolate is [S-]c1nc2ccccc2s1.[Zn+2].
What is the InChIKey of zinc 1,3-benzothiazole-2-thiolate?
The InChIKey is JLKZUNOWPPEBPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NS2.Zn/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+2/p-1.
What are the key properties of zinc 1,3-benzothiazole-2-thiolate?
zinc 1,3-benzothiazole-2-thiolate has a molecular weight of 231.64 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1,3-benzothiazole-2-thiolate is sourced from PubChem (CID 25200224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).