7-octoxy-4H-1,4-benzothiazin-3-one

C16H23NO2S — CID 45257676

IUPAC7-octoxy-4H-1,4-benzothiazin-3-one
SMILESCCCCCCCCOc1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C16H23NO2S/c1-2-3-4-5-6-7-10-19-13-8-9-14-15(11-13)20-12-16(18)17-14/h8-9,11H,2-7,10,12H2,1H3,(H,17,18)
InChIKeyVGLTTYJKTGYANC-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.47
Rot. Bonds8

About 7-octoxy-4H-1,4-benzothiazin-3-one

7-octoxy-4H-1,4-benzothiazin-3-one (PubChem CID 45257676) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 7-octoxy-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-octoxy-4H-1,4-benzothiazin-3-one
PubChem CID45257676
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name7-octoxy-4H-1,4-benzothiazin-3-one
SMILESCCCCCCCCOc1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C16H23NO2S/c1-2-3-4-5-6-7-10-19-13-8-9-14-15(11-13)20-12-16(18)17-14/h8-9,11H,2-7,10,12H2,1H3,(H,17,18)
InChIKeyVGLTTYJKTGYANC-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-octoxy-1,3-dihydroindol-2-one
CID 143867556
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-(2-aminoethoxy)-4H-1,4-benzothiazin-3-one
CID 82494635
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 126458806
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
CID 53389551
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
ethane;7-pentoxy-1H-quinolin-2-one
CID 144829550

Frequently Asked Questions

What is the IUPAC name of 7-octoxy-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-octoxy-4H-1,4-benzothiazin-3-one (CID 45257676) is 7-octoxy-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-octoxy-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-octoxy-4H-1,4-benzothiazin-3-one is CCCCCCCCOc1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of 7-octoxy-4H-1,4-benzothiazin-3-one?
The InChIKey is VGLTTYJKTGYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-3-4-5-6-7-10-19-13-8-9-14-15(11-13)20-12-16(18)17-14/h8-9,11H,2-7,10,12H2,1H3,(H,17,18).
What are the key properties of 7-octoxy-4H-1,4-benzothiazin-3-one?
7-octoxy-4H-1,4-benzothiazin-3-one has a molecular weight of 293.43 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octoxy-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 45257676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).