3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole

C14H8N2O2S2 — CID 87264953

IUPAC3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole
SMILESc1ccc2c(OOc3nsc4ccccc34)nsc2c1
InChIInChI=1S/C14H8N2O2S2/c1-3-7-11-9(5-1)13(15-19-11)17-18-14-10-6-2-4-8-12(10)20-16-14/h1-8H
InChIKeyUMKQPXVEJPQXOD-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.28
Rot. Bonds3

About 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole

3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole (PubChem CID 87264953) has the molecular formula C14H8N2O2S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole
PubChem CID87264953
Molecular FormulaC14H8N2O2S2
Molecular Weight300.36 g/mol
Exact Mass300.00
IUPAC Name3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole
SMILESc1ccc2c(OOc3nsc4ccccc34)nsc2c1
InChIInChI=1S/C14H8N2O2S2/c1-3-7-11-9(5-1)13(15-19-11)17-18-14-10-6-2-4-8-12(10)20-16-14/h1-8H
InChIKeyUMKQPXVEJPQXOD-UHFFFAOYSA-N
XLogP4.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole?
The IUPAC name of 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole (CID 87264953) is 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole.
What is the SMILES notation for 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole?
The canonical SMILES for 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole is c1ccc2c(OOc3nsc4ccccc34)nsc2c1.
What is the InChIKey of 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole?
The InChIKey is UMKQPXVEJPQXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2S2/c1-3-7-11-9(5-1)13(15-19-11)17-18-14-10-6-2-4-8-12(10)20-16-14/h1-8H.
What are the key properties of 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole?
3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole has a molecular weight of 300.36 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzothiazol-3-ylperoxy)-1,2-benzothiazole is sourced from PubChem (CID 87264953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).