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

C18H12F6N2O2S — CID 2242125

IUPAC2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)9-5-6-13-12(7-9)26-16(28)14(29-13)8-15(27)25-11-4-2-1-3-10(11)18(22,23)24/h1-7,14H,8H2,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyHJWSYTXPHSFZNR-AWEZNQCLSA-N
MW434.36 g/mol
LogP5.17
Rot. Bonds3

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

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2242125) has the molecular formula C18H12F6N2O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2242125
Molecular FormulaC18H12F6N2O2S
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC Name2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)9-5-6-13-12(7-9)26-16(28)14(29-13)8-15(27)25-11-4-2-1-3-10(11)18(22,23)24/h1-7,14H,8H2,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyHJWSYTXPHSFZNR-AWEZNQCLSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
N-(2-cyanophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163980
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-propoxyphenyl)acetamide
CID 2856384
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3147420

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2242125) is 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HJWSYTXPHSFZNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12F6N2O2S/c19-17(20,21)9-5-6-13-12(7-9)26-16(28)14(29-13)8-15(27)25-11-4-2-1-3-10(11)18(22,23)24/h1-7,14H,8H2,(H,25,27)(H,26,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.36 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2242125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).