1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone

C12H10F3NOS — CID 846402

IUPAC1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C12H10F3NOS/c1-6-11(7(2)17)18-10-4-3-8(12(13,14)15)5-9(10)16-6/h3-5,16H,1-2H3
InChIKeyXEMCKQQTJCPSAQ-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.04
Rot. Bonds1

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

1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone (PubChem CID 846402) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone
PubChem CID846402
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C12H10F3NOS/c1-6-11(7(2)17)18-10-4-3-8(12(13,14)15)5-9(10)16-6/h3-5,16H,1-2H3
InChIKeyXEMCKQQTJCPSAQ-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone?
The IUPAC name of 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone (CID 846402) is 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone?
The canonical SMILES for 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone is CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone?
The InChIKey is XEMCKQQTJCPSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c1-6-11(7(2)17)18-10-4-3-8(12(13,14)15)5-9(10)16-6/h3-5,16H,1-2H3.
What are the key properties of 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone?
1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone has a molecular weight of 273.28 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]ethanone is sourced from PubChem (CID 846402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).