3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one

C14H16N2OS2 — CID 43038027

IUPAC3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1SC1=Nc2ccccc2CS1
InChIInChI=1S/C14H16N2OS2/c17-13-12(7-3-4-8-15-13)19-14-16-11-6-2-1-5-10(11)9-18-14/h1-2,5-6,12H,3-4,7-9H2,(H,15,17)
InChIKeyCSQRUSVHLZUUKB-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.32
Rot. Bonds1

About 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one

3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one (PubChem CID 43038027) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one
PubChem CID43038027
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1SC1=Nc2ccccc2CS1
InChIInChI=1S/C14H16N2OS2/c17-13-12(7-3-4-8-15-13)19-14-16-11-6-2-1-5-10(11)9-18-14/h1-2,5-6,12H,3-4,7-9H2,(H,15,17)
InChIKeyCSQRUSVHLZUUKB-UHFFFAOYSA-N
XLogP3.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one?
The IUPAC name of 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one (CID 43038027) is 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one.
What is the SMILES notation for 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one?
The canonical SMILES for 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one is O=C1NCCCCC1SC1=Nc2ccccc2CS1.
What is the InChIKey of 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one?
The InChIKey is CSQRUSVHLZUUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c17-13-12(7-3-4-8-15-13)19-14-16-11-6-2-1-5-10(11)9-18-14/h1-2,5-6,12H,3-4,7-9H2,(H,15,17).
What are the key properties of 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one?
3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one has a molecular weight of 292.43 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one is sourced from PubChem (CID 43038027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).