6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione

C11H8N2S2Se — CID 88621155

IUPAC6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione
SMILESCc1ccc2c(=S)n(-c3nccs3)[se]c2c1
InChIInChI=1S/C11H8N2S2Se/c1-7-2-3-8-9(6-7)16-13(10(8)14)11-12-4-5-15-11/h2-6H,1H3
InChIKeyTYNYLJARGGJIFA-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.18
Rot. Bonds1

About 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione

6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione (PubChem CID 88621155) has the molecular formula C11H8N2S2Se and a molecular weight of 311.29 g/mol. Its IUPAC name is 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione.

Molecular Properties

Compound Name6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione
PubChem CID88621155
Molecular FormulaC11H8N2S2Se
Molecular Weight311.29 g/mol
Exact Mass311.93
IUPAC Name6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione
SMILESCc1ccc2c(=S)n(-c3nccs3)[se]c2c1
InChIInChI=1S/C11H8N2S2Se/c1-7-2-3-8-9(6-7)16-13(10(8)14)11-12-4-5-15-11/h2-6H,1H3
InChIKeyTYNYLJARGGJIFA-UHFFFAOYSA-N
XLogP3.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione?
The IUPAC name of 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione (CID 88621155) is 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione.
What is the SMILES notation for 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione?
The canonical SMILES for 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione is Cc1ccc2c(=S)n(-c3nccs3)[se]c2c1.
What is the InChIKey of 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione?
The InChIKey is TYNYLJARGGJIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2Se/c1-7-2-3-8-9(6-7)16-13(10(8)14)11-12-4-5-15-11/h2-6H,1H3.
What are the key properties of 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione?
6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione has a molecular weight of 311.29 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1,3-thiazol-2-yl)-1,2-benzoselenazole-3-thione is sourced from PubChem (CID 88621155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).