2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C13H10F3N5O2S — CID 134023096

IUPAC2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H10F3N5O2S/c14-13(15,16)11-19-12(21-20-11)18-9(22)5-8-10(23)17-6-3-1-2-4-7(6)24-8/h1-4,8H,5H2,(H,17,23)(H2,18,19,20,21,22)
InChIKeyLJCVFEJHQYFPSW-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.27
Rot. Bonds3

About 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 134023096) has the molecular formula C13H10F3N5O2S and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID134023096
Molecular FormulaC13H10F3N5O2S
Molecular Weight357.32 g/mol
Exact Mass357.05
IUPAC Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H10F3N5O2S/c14-13(15,16)11-19-12(21-20-11)18-9(22)5-8-10(23)17-6-3-1-2-4-7(6)24-8/h1-4,8H,5H2,(H,17,23)(H2,18,19,20,21,22)
InChIKeyLJCVFEJHQYFPSW-UHFFFAOYSA-N
XLogP2.27
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3147420
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 47078473
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 39948274
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-pyrazin-2-ylacetamide
CID 11837212
N-(4-chloro-2-fluorophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211540
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-pyridin-3-ylacetamide
CID 11837209

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 134023096) is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is O=C(CC1Sc2ccccc2NC1=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LJCVFEJHQYFPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2S/c14-13(15,16)11-19-12(21-20-11)18-9(22)5-8-10(23)17-6-3-1-2-4-7(6)24-8/h1-4,8H,5H2,(H,17,23)(H2,18,19,20,21,22).
What are the key properties of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 357.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 134023096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).