5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

C21H15NO3S — CID 4175792

IUPAC5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIInChI=1S/C21H15NO3S/c23-20-16-8-4-5-9-18(16)26-19-11-10-15(21(24)25)12-17(19)22(20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)
InChIKeyVZXQWJKZAFNPBB-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.70
Rot. Bonds3

About 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 4175792) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID4175792
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC Name5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIInChI=1S/C21H15NO3S/c23-20-16-8-4-5-9-18(16)26-19-11-10-15(21(24)25)12-17(19)22(20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)
InChIKeyVZXQWJKZAFNPBB-UHFFFAOYSA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 4175792) is 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is VZXQWJKZAFNPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S/c23-20-16-8-4-5-9-18(16)26-19-11-10-15(21(24)25)12-17(19)22(20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25).
What are the key properties of 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 4175792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).