11H-benzo[c][1,5]benzothiazocine-6,12-dione

C14H9NO2S — CID 134879076

IUPAC11H-benzo[c][1,5]benzothiazocine-6,12-dione
SMILESO=C1Sc2ccccc2C(=O)Nc2ccccc21
InChIInChI=1S/C14H9NO2S/c16-13-10-6-2-4-8-12(10)18-14(17)9-5-1-3-7-11(9)15-13/h1-8H,(H,15,16)
InChIKeyNAXUFIBABWUEPL-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.18
Rot. Bonds

About 11H-benzo[c][1,5]benzothiazocine-6,12-dione

11H-benzo[c][1,5]benzothiazocine-6,12-dione (PubChem CID 134879076) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 11H-benzo[c][1,5]benzothiazocine-6,12-dione.

Molecular Properties

Compound Name11H-benzo[c][1,5]benzothiazocine-6,12-dione
PubChem CID134879076
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name11H-benzo[c][1,5]benzothiazocine-6,12-dione
SMILESO=C1Sc2ccccc2C(=O)Nc2ccccc21
InChIInChI=1S/C14H9NO2S/c16-13-10-6-2-4-8-12(10)18-14(17)9-5-1-3-7-11(9)15-13/h1-8H,(H,15,16)
InChIKeyNAXUFIBABWUEPL-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
copper;1H-indole-2,3-dione
CID 70626411
1H-quinoline-2,3,4-trione;hydrate
CID 91665944
ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91164404
5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione;N,N-dimethylformamide
CID 139145821
3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 166864887
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
(11R)-11-hydroxy-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 92852371
6-methylidene-5H-benzo[b][1,4]benzothiazepine
CID 4227223
hydron;isoindole-1,3-dione
CID 174301362
lithium isoindole-1,3-dione
CID 18764300

Frequently Asked Questions

What is the IUPAC name of 11H-benzo[c][1,5]benzothiazocine-6,12-dione?
The IUPAC name of 11H-benzo[c][1,5]benzothiazocine-6,12-dione (CID 134879076) is 11H-benzo[c][1,5]benzothiazocine-6,12-dione.
What is the SMILES notation for 11H-benzo[c][1,5]benzothiazocine-6,12-dione?
The canonical SMILES for 11H-benzo[c][1,5]benzothiazocine-6,12-dione is O=C1Sc2ccccc2C(=O)Nc2ccccc21.
What is the InChIKey of 11H-benzo[c][1,5]benzothiazocine-6,12-dione?
The InChIKey is NAXUFIBABWUEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c16-13-10-6-2-4-8-12(10)18-14(17)9-5-1-3-7-11(9)15-13/h1-8H,(H,15,16).
What are the key properties of 11H-benzo[c][1,5]benzothiazocine-6,12-dione?
11H-benzo[c][1,5]benzothiazocine-6,12-dione has a molecular weight of 255.30 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11H-benzo[c][1,5]benzothiazocine-6,12-dione is sourced from PubChem (CID 134879076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).