1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone

C13H8F3NOS2 — CID 154314644

IUPAC1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone
SMILESCC(=O)N1c2cc(C(F)(F)F)ccc2Sc2sccc21
InChIInChI=1S/C13H8F3NOS2/c1-7(18)17-9-4-5-19-12(9)20-11-3-2-8(6-10(11)17)13(14,15)16/h2-6H,1H3
InChIKeyPVWFWJNENNJKGE-UHFFFAOYSA-N
MW315.34 g/mol
LogP4.92
Rot. Bonds

About 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone

1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone (PubChem CID 154314644) has the molecular formula C13H8F3NOS2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone
PubChem CID154314644
Molecular FormulaC13H8F3NOS2
Molecular Weight315.34 g/mol
Exact Mass315.00
IUPAC Name1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone
SMILESCC(=O)N1c2cc(C(F)(F)F)ccc2Sc2sccc21
InChIInChI=1S/C13H8F3NOS2/c1-7(18)17-9-4-5-19-12(9)20-11-3-2-8(6-10(11)17)13(14,15)16/h2-6H,1H3
InChIKeyPVWFWJNENNJKGE-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
N-(3-chlorophenyl)-2-(trifluoromethyl)phenothiazine-10-carboxamide
CID 27184279
1-[2-bromo-7-(trifluoromethyl)phenoxazin-10-yl]ethanone
CID 170632621
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039

Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone (CID 154314644) is 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone is CC(=O)N1c2cc(C(F)(F)F)ccc2Sc2sccc21.
What is the InChIKey of 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone?
The InChIKey is PVWFWJNENNJKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NOS2/c1-7(18)17-9-4-5-19-12(9)20-11-3-2-8(6-10(11)17)13(14,15)16/h2-6H,1H3.
What are the key properties of 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone?
1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone has a molecular weight of 315.34 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]ethanone is sourced from PubChem (CID 154314644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).