3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one

C11H9NO3S — CID 10657395

IUPAC3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one
SMILESO=C1NS(=O)(=O)C2=C1c1ccccc1CC2
InChIInChI=1S/C11H9NO3S/c13-11-10-8-4-2-1-3-7(8)5-6-9(10)16(14,15)12-11/h1-4H,5-6H2,(H,12,13)
InChIKeyFQQKRUKJXLLRPE-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.80
Rot. Bonds

About 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one

3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one (PubChem CID 10657395) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one.

Molecular Properties

Compound Name3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one
PubChem CID10657395
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one
SMILESO=C1NS(=O)(=O)C2=C1c1ccccc1CC2
InChIInChI=1S/C11H9NO3S/c13-11-10-8-4-2-1-3-7(8)5-6-9(10)16(14,15)12-11/h1-4H,5-6H2,(H,12,13)
InChIKeyFQQKRUKJXLLRPE-UHFFFAOYSA-N
XLogP0.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1,1-dioxo-1,2-benzothiazol-3-one;hydron
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copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one?
The IUPAC name of 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one (CID 10657395) is 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one.
What is the SMILES notation for 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one?
The canonical SMILES for 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one is O=C1NS(=O)(=O)C2=C1c1ccccc1CC2.
What is the InChIKey of 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one?
The InChIKey is FQQKRUKJXLLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-11-10-8-4-2-1-3-7(8)5-6-9(10)16(14,15)12-11/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one?
3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one has a molecular weight of 235.26 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-4,5-dihydrobenzo[e][1,2]benzothiazol-1-one is sourced from PubChem (CID 10657395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).