6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one

C13H8F3N3OS — CID 175960589

IUPAC6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-c3cncc(C(F)(F)F)n3)cc2N1
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)11-5-17-4-9(18-11)7-1-2-10-8(3-7)19-12(20)6-21-10/h1-5H,6H2,(H,19,20)
InChIKeyIYNDBMUANIHWQI-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.21
Rot. Bonds1

About 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one

6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 175960589) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one
PubChem CID175960589
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-c3cncc(C(F)(F)F)n3)cc2N1
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)11-5-17-4-9(18-11)7-1-2-10-8(3-7)19-12(20)6-21-10/h1-5H,6H2,(H,19,20)
InChIKeyIYNDBMUANIHWQI-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one (CID 175960589) is 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(-c3cncc(C(F)(F)F)n3)cc2N1.
What is the InChIKey of 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is IYNDBMUANIHWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c14-13(15,16)11-5-17-4-9(18-11)7-1-2-10-8(3-7)19-12(20)6-21-10/h1-5H,6H2,(H,19,20).
What are the key properties of 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one?
6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 311.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 175960589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).