3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide

C14H8N2O5S2 — CID 57218029

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OC2=NS(=O)(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C14H8N2O5S2/c17-22(18)11-7-3-1-5-9(11)13(15-22)21-14-10-6-2-4-8-12(10)23(19,20)16-14/h1-8H
InChIKeyMBAVSVVWVQPESZ-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.30
Rot. Bonds

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide (PubChem CID 57218029) has the molecular formula C14H8N2O5S2 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide
PubChem CID57218029
Molecular FormulaC14H8N2O5S2
Molecular Weight348.36 g/mol
Exact Mass347.99
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OC2=NS(=O)(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C14H8N2O5S2/c17-22(18)11-7-3-1-5-9(11)13(15-22)21-14-10-6-2-4-8-12(10)23(19,20)16-14/h1-8H
InChIKeyMBAVSVVWVQPESZ-UHFFFAOYSA-N
XLogP1.30
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide (CID 57218029) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(OC2=NS(=O)(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MBAVSVVWVQPESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5S2/c17-22(18)11-7-3-1-5-9(11)13(15-22)21-14-10-6-2-4-8-12(10)23(19,20)16-14/h1-8H.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 348.36 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 57218029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).