2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide

C19H17F3N2O2S — CID 2973220

IUPAC2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1ccccc1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)13-6-7-15-14(10-13)24-18(26)16(27-15)11-17(25)23-9-8-12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,23,25)(H,24,26)
InChIKeyZQVUTUUWKCTMDL-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.87
Rot. Bonds5

About 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 2973220) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
PubChem CID2973220
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1ccccc1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)13-6-7-15-14(10-13)24-18(26)16(27-15)11-17(25)23-9-8-12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,23,25)(H,24,26)
InChIKeyZQVUTUUWKCTMDL-UHFFFAOYSA-N
XLogP3.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 46493569
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1177891
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
N-(2-morpholin-4-ylethyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46523127
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46700227
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide (CID 2973220) is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1ccccc1.
What is the InChIKey of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is ZQVUTUUWKCTMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c20-19(21,22)13-6-7-15-14(10-13)24-18(26)16(27-15)11-17(25)23-9-8-12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,23,25)(H,24,26).
What are the key properties of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide?
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 394.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2973220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).