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

C19H17F3N2O2S — CID 1177891

IUPAC2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccccc1
InChIInChI=1S/C19H17F3N2O2S/c1-11(12-5-3-2-4-6-12)23-17(25)10-16-18(26)24-14-9-13(19(20,21)22)7-8-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,23,25)(H,24,26)/t11-,16+/m1/s1
InChIKeyJFTYFXNFTDYCPN-BZNIZROVSA-N
MW394.42 g/mol
LogP4.39
Rot. Bonds4

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

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 1177891) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID1177891
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccccc1
InChIInChI=1S/C19H17F3N2O2S/c1-11(12-5-3-2-4-6-12)23-17(25)10-16-18(26)24-14-9-13(19(20,21)22)7-8-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,23,25)(H,24,26)/t11-,16+/m1/s1
InChIKeyJFTYFXNFTDYCPN-BZNIZROVSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 47094654
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-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 46493569
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
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
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 1177891) is 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is JFTYFXNFTDYCPN-BZNIZROVSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-11(12-5-3-2-4-6-12)23-17(25)10-16-18(26)24-14-9-13(19(20,21)22)7-8-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,23,25)(H,24,26)/t11-,16+/m1/s1.
What are the key properties of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 394.42 g/mol, XLogP of 4.39, 4 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-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 1177891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).