3H-1,3-benzothiazole-2-thione;zirconium(4+)

C7H5NS2Zr+4 — CID 158478024

IUPAC3H-1,3-benzothiazole-2-thione;zirconium(4+)
SMILESS=c1[nH]c2ccccc2s1.[Zr+4]
InChIInChI=1S/C7H5NS2.Zr/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+4
InChIKeyHHEGWQJLNNYARK-UHFFFAOYSA-N
MW258.48 g/mol
LogP2.96
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;zirconium(4+)

3H-1,3-benzothiazole-2-thione;zirconium(4+) (PubChem CID 158478024) has the molecular formula C7H5NS2Zr+4 and a molecular weight of 258.48 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;zirconium(4+).

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;zirconium(4+)
PubChem CID158478024
Molecular FormulaC7H5NS2Zr+4
Molecular Weight258.48 g/mol
Exact Mass256.89
IUPAC Name3H-1,3-benzothiazole-2-thione;zirconium(4+)
SMILESS=c1[nH]c2ccccc2s1.[Zr+4]
InChIInChI=1S/C7H5NS2.Zr/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+4
InChIKeyHHEGWQJLNNYARK-UHFFFAOYSA-N
XLogP2.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
CID 88673041
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CID 138698492
3H-1,3-benzothiazole-2-thione;thiadiazole
CID 162210790
6-phenyl-3H-1,3-benzothiazole-2-thione
CID 22057660
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CID 160864917
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CID 162010745

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;zirconium(4+)?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;zirconium(4+) (CID 158478024) is 3H-1,3-benzothiazole-2-thione;zirconium(4+).
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;zirconium(4+)?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;zirconium(4+) is S=c1[nH]c2ccccc2s1.[Zr+4].
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;zirconium(4+)?
The InChIKey is HHEGWQJLNNYARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.Zr/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+4.
What are the key properties of 3H-1,3-benzothiazole-2-thione;zirconium(4+)?
3H-1,3-benzothiazole-2-thione;zirconium(4+) has a molecular weight of 258.48 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;zirconium(4+) is sourced from PubChem (CID 158478024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).