5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one

C13H9NO3S — CID 10978163

IUPAC5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
SMILESO=C1c2ccccc2NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)14-18(16,17)12-8-4-2-6-10(12)13/h1-8,14H
InChIKeyQSXVAZSYOKDHJY-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.03
Rot. Bonds

About 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one

5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one (PubChem CID 10978163) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one.

Molecular Properties

Compound Name5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
PubChem CID10978163
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
SMILESO=C1c2ccccc2NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)14-18(16,17)12-8-4-2-6-10(12)13/h1-8,14H
InChIKeyQSXVAZSYOKDHJY-UHFFFAOYSA-N
XLogP2.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one?
The IUPAC name of 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one (CID 10978163) is 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one.
What is the SMILES notation for 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one?
The canonical SMILES for 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one is O=C1c2ccccc2NS(=O)(=O)c2ccccc21.
What is the InChIKey of 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one?
The InChIKey is QSXVAZSYOKDHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)14-18(16,17)12-8-4-2-6-10(12)13/h1-8,14H.
What are the key properties of 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one?
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one has a molecular weight of 259.29 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one is sourced from PubChem (CID 10978163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).