[1,3]dioxolo[4,5-g][1,3]benzothiazole

C8H5NO2S — CID 139691081

IUPAC[1,3]dioxolo[4,5-g][1,3]benzothiazole
SMILESc1nc2ccc3c(c2s1)OCO3
InChIInChI=1S/C8H5NO2S/c1-2-6-7(11-4-10-6)8-5(1)9-3-12-8/h1-3H,4H2
InChIKeySOLMCBVQLTZNML-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.03
Rot. Bonds

About [1,3]dioxolo[4,5-g][1,3]benzothiazole

[1,3]dioxolo[4,5-g][1,3]benzothiazole (PubChem CID 139691081) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is [1,3]dioxolo[4,5-g][1,3]benzothiazole.

Molecular Properties

Compound Name[1,3]dioxolo[4,5-g][1,3]benzothiazole
PubChem CID139691081
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name[1,3]dioxolo[4,5-g][1,3]benzothiazole
SMILESc1nc2ccc3c(c2s1)OCO3
InChIInChI=1S/C8H5NO2S/c1-2-6-7(11-4-10-6)8-5(1)9-3-12-8/h1-3H,4H2
InChIKeySOLMCBVQLTZNML-UHFFFAOYSA-N
XLogP2.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,3]dioxolo[4,5-g][1,3]benzothiazole?
The IUPAC name of [1,3]dioxolo[4,5-g][1,3]benzothiazole (CID 139691081) is [1,3]dioxolo[4,5-g][1,3]benzothiazole.
What is the SMILES notation for [1,3]dioxolo[4,5-g][1,3]benzothiazole?
The canonical SMILES for [1,3]dioxolo[4,5-g][1,3]benzothiazole is c1nc2ccc3c(c2s1)OCO3.
What is the InChIKey of [1,3]dioxolo[4,5-g][1,3]benzothiazole?
The InChIKey is SOLMCBVQLTZNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c1-2-6-7(11-4-10-6)8-5(1)9-3-12-8/h1-3H,4H2.
What are the key properties of [1,3]dioxolo[4,5-g][1,3]benzothiazole?
[1,3]dioxolo[4,5-g][1,3]benzothiazole has a molecular weight of 179.20 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dioxolo[4,5-g][1,3]benzothiazole is sourced from PubChem (CID 139691081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).