2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione

C15H9N3O3S2 — CID 2816743

IUPAC2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
SMILESO=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1cccs1
InChIInChI=1S/C15H9N3O3S2/c19-10(12-6-3-7-22-12)8-17-13(20)14(21)18-9-4-1-2-5-11(9)23-15(18)16-17/h1-7H,8H2
InChIKeyXWHBYXKZUUTJRO-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.02
Rot. Bonds3

About 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione

2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione (PubChem CID 2816743) has the molecular formula C15H9N3O3S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
PubChem CID2816743
Molecular FormulaC15H9N3O3S2
Molecular Weight343.39 g/mol
Exact Mass343.01
IUPAC Name2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
SMILESO=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1cccs1
InChIInChI=1S/C15H9N3O3S2/c19-10(12-6-3-7-22-12)8-17-13(20)14(21)18-9-4-1-2-5-11(9)23-15(18)16-17/h1-7H,8H2
InChIKeyXWHBYXKZUUTJRO-UHFFFAOYSA-N
XLogP2.02
TPSA73.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione (CID 2816743) is 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione is O=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1cccs1.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
The InChIKey is XWHBYXKZUUTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S2/c19-10(12-6-3-7-22-12)8-17-13(20)14(21)18-9-4-1-2-5-11(9)23-15(18)16-17/h1-7H,8H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione has a molecular weight of 343.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione is sourced from PubChem (CID 2816743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).