(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

C16H17F3N2O3S — CID 41037182

IUPAC(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1CN(C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CCO1
InChIInChI=1S/C16H17F3N2O3S/c1-9-8-21(4-5-24-9)14(22)7-13-15(23)20-11-6-10(16(17,18)19)2-3-12(11)25-13/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,20,23)/t9-,13+/m1/s1
InChIKeyVHSVJEAQZCWGHO-RNCFNFMXSA-N
MW374.38 g/mol
LogP2.76
Rot. Bonds2

About (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 41037182) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
PubChem CID41037182
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1CN(C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CCO1
InChIInChI=1S/C16H17F3N2O3S/c1-9-8-21(4-5-24-9)14(22)7-13-15(23)20-11-6-10(16(17,18)19)2-3-12(11)25-13/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,20,23)/t9-,13+/m1/s1
InChIKeyVHSVJEAQZCWGHO-RNCFNFMXSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2S)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25360312
2-[2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 154836960
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25349709
(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25361027
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
N-(2-morpholin-4-ylethyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46523127
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
6-chloro-2-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]-4H-1,4-benzothiazin-3-one
CID 48689401
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
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 (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (CID 41037182) is (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is C[C@@H]1CN(C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CCO1.
What is the InChIKey of (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is VHSVJEAQZCWGHO-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-9-8-21(4-5-24-9)14(22)7-13-15(23)20-11-6-10(16(17,18)19)2-3-12(11)25-13/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,20,23)/t9-,13+/m1/s1.
What are the key properties of (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 374.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 41037182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).