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

C14H9NO3S — CID 23940697

IUPAC6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C14H9NO3S/c16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKeyOAXKROVRBSKYFV-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.10
Rot. Bonds1

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

6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 23940697) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID23940697
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C14H9NO3S/c16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKeyOAXKROVRBSKYFV-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 23940697) is 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is OAXKROVRBSKYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18).
What are the key properties of 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 23940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).