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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Related Compounds

3-methylidene-2,2-dioxo-1H-2lambda6,1-benzothiazin-4-one
CID 18730791
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
CID 174881995
CID 174881995

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).