methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate

C15H11NO5S — CID 13013925

IUPACmethyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1NC2=O
InChIInChI=1S/C15H11NO5S/c1-21-15(18)9-6-7-10-13(8-9)22(19,20)12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17)
InChIKeyLBADYSVOVHVRJY-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.87
Rot. Bonds1

About methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate

methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate (PubChem CID 13013925) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
PubChem CID13013925
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Namemethyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1NC2=O
InChIInChI=1S/C15H11NO5S/c1-21-15(18)9-6-7-10-13(8-9)22(19,20)12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17)
InChIKeyLBADYSVOVHVRJY-UHFFFAOYSA-N
XLogP1.87
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The IUPAC name of methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate (CID 13013925) is methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate.
What is the SMILES notation for methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The canonical SMILES for methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1NC2=O.
What is the InChIKey of methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The InChIKey is LBADYSVOVHVRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-21-15(18)9-6-7-10-13(8-9)22(19,20)12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17).
What are the key properties of methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate is sourced from PubChem (CID 13013925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).