11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one

C13H9NO3S — CID 13000374

IUPAC11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)18(16,17)12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKeyQQJWUMVPNHSILZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.09
Rot. Bonds

About 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one

11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 13000374) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID13000374
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)18(16,17)12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKeyQQJWUMVPNHSILZ-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one (CID 13000374) is 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is QQJWUMVPNHSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)18(16,17)12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15).
What are the key properties of 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one?
11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 259.29 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 13000374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).