7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc

C9H9NOS2Zn — CID 157385165

IUPAC7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc
SMILESCCOc1cccc2[nH]c(=S)sc12.[Zn]
InChIInChI=1S/C9H9NOS2.Zn/c1-2-11-7-5-3-4-6-8(7)13-9(12)10-6;/h3-5H,2H2,1H3,(H,10,12);
InChIKeyBLIQSCAGLZPUGT-UHFFFAOYSA-N
MW276.70 g/mol
LogP3.36
Rot. Bonds2

About 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc

7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc (PubChem CID 157385165) has the molecular formula C9H9NOS2Zn and a molecular weight of 276.70 g/mol. Its IUPAC name is 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc.

Molecular Properties

Compound Name7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc
PubChem CID157385165
Molecular FormulaC9H9NOS2Zn
Molecular Weight276.70 g/mol
Exact Mass274.94
IUPAC Name7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc
SMILESCCOc1cccc2[nH]c(=S)sc12.[Zn]
InChIInChI=1S/C9H9NOS2.Zn/c1-2-11-7-5-3-4-6-8(7)13-9(12)10-6;/h3-5H,2H2,1H3,(H,10,12);
InChIKeyBLIQSCAGLZPUGT-UHFFFAOYSA-N
XLogP3.36
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethoxy-2-methyl-1H-indole
CID 171088293
7-ethoxy-1-benzothiophene
CID 68789103
7-ethoxy-1,3-benzothiazole
CID 18461248
4-(2-ethoxy-5-methylphenyl)-5-methyl-3H-1,3-thiazole-2-thione
CID 82362755
1-(2-ethoxyphenyl)-9H-carbazole
CID 175136892
N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
CID 18327091
4-ethoxy-3-ethyl-1H-indole
CID 171816854
4-(4-ethoxy-1H-indol-3-yl)-1,3-thiazol-2-amine
CID 83163271
(2-ethoxyphenyl)phosphane
CID 19813759
4-(2-ethoxyphenyl)-3H-1,3-thiazol-2-one
CID 43286764
3H-1,3-benzothiazole-2-thione azide
CID 157106263
CID 57470241
CID 57470241

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc?
The IUPAC name of 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc (CID 157385165) is 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc.
What is the SMILES notation for 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc?
The canonical SMILES for 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc is CCOc1cccc2[nH]c(=S)sc12.[Zn].
What is the InChIKey of 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc?
The InChIKey is BLIQSCAGLZPUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2.Zn/c1-2-11-7-5-3-4-6-8(7)13-9(12)10-6;/h3-5H,2H2,1H3,(H,10,12);.
What are the key properties of 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc?
7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc has a molecular weight of 276.70 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc is sourced from PubChem (CID 157385165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).