1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one

C13H11NO6S — CID 1260554

IUPAC1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one
SMILESO=C1C[C@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H11NO6S/c15-9-5-8(10-6-19-13(9)20-10)14-12(16)7-3-1-2-4-11(7)21(14,17)18/h1-4,8,10,13H,5-6H2/t8-,10+,13+/m0/s1
InChIKeyZNMYEXIBTAYDLI-IYYTYJHQSA-N
MW309.30 g/mol
LogP-0.09
Rot. Bonds1

About 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one (PubChem CID 1260554) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one
PubChem CID1260554
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one
SMILESO=C1C[C@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H11NO6S/c15-9-5-8(10-6-19-13(9)20-10)14-12(16)7-3-1-2-4-11(7)21(14,17)18/h1-4,8,10,13H,5-6H2/t8-,10+,13+/m0/s1
InChIKeyZNMYEXIBTAYDLI-IYYTYJHQSA-N
XLogP-0.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one (CID 1260554) is 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one is O=C1C[C@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@@H]1O2.
What is the InChIKey of 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one?
The InChIKey is ZNMYEXIBTAYDLI-IYYTYJHQSA-N. The full InChI is InChI=1S/C13H11NO6S/c15-9-5-8(10-6-19-13(9)20-10)14-12(16)7-3-1-2-4-11(7)21(14,17)18/h1-4,8,10,13H,5-6H2/t8-,10+,13+/m0/s1.
What are the key properties of 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one has a molecular weight of 309.30 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 1260554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).