[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

C16H14F3NO5S — CID 51673122

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H]1C[C@H](OC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)C(=O)O1
InChIInChI=1S/C16H14F3NO5S/c1-7-4-10(15(23)24-7)25-13(21)6-12-14(22)20-9-5-8(16(17,18)19)2-3-11(9)26-12/h2-3,5,7,10,12H,4,6H2,1H3,(H,20,22)/t7-,10+,12-/m1/s1
InChIKeyPKNXKRFILRCMEG-INNHCVQGSA-N
MW389.35 g/mol
LogP2.76
Rot. Bonds3

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 51673122) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID51673122
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H]1C[C@H](OC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)C(=O)O1
InChIInChI=1S/C16H14F3NO5S/c1-7-4-10(15(23)24-7)25-13(21)6-12-14(22)20-9-5-8(16(17,18)19)2-3-11(9)26-12/h2-3,5,7,10,12H,4,6H2,1H3,(H,20,22)/t7-,10+,12-/m1/s1
InChIKeyPKNXKRFILRCMEG-INNHCVQGSA-N
XLogP2.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
[(3R)-1,1-dioxothiolan-3-yl] 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95613550
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 41037182
1,2-oxazol-5-ylmethyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 95581641
1,2-oxazol-5-ylmethyl 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 94870035
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1177891

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate (CID 51673122) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is C[C@@H]1C[C@H](OC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)C(=O)O1.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is PKNXKRFILRCMEG-INNHCVQGSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-7-4-10(15(23)24-7)25-13(21)6-12-14(22)20-9-5-8(16(17,18)19)2-3-11(9)26-12/h2-3,5,7,10,12H,4,6H2,1H3,(H,20,22)/t7-,10+,12-/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 389.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 51673122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).