6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid

C14H9NO5S — CID 46371294

IUPAC6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C14H9NO5S/c16-13-9-3-1-2-4-11(9)21(19,20)12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKeyUEKIEJNYSPXCAW-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.78
Rot. Bonds1

About 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid

6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 46371294) has the molecular formula C14H9NO5S and a molecular weight of 303.30 g/mol. Its IUPAC name is 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID46371294
Molecular FormulaC14H9NO5S
Molecular Weight303.30 g/mol
Exact Mass303.02
IUPAC Name6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C14H9NO5S/c16-13-9-3-1-2-4-11(9)21(19,20)12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKeyUEKIEJNYSPXCAW-UHFFFAOYSA-N
XLogP1.78
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 46371294) is 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is UEKIEJNYSPXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c16-13-9-3-1-2-4-11(9)21(19,20)12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18).
What are the key properties of 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 46371294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).