1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one

C16H17F6NO2S — CID 58857200

IUPAC1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](CC)Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C16H17F6NO2S/c1-3-10-8-23(13(24)4-2)11-6-5-9(7-12(11)26-10)14(25,15(17,18)19)16(20,21)22/h5-7,10,25H,3-4,8H2,1-2H3/t10-/m0/s1
InChIKeyJUSWBCKWVFOHJP-JTQLQIEISA-N
MW401.37 g/mol
LogP4.63
Rot. Bonds3

About 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one

1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one (PubChem CID 58857200) has the molecular formula C16H17F6NO2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one
PubChem CID58857200
Molecular FormulaC16H17F6NO2S
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Name1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](CC)Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C16H17F6NO2S/c1-3-10-8-23(13(24)4-2)11-6-5-9(7-12(11)26-10)14(25,15(17,18)19)16(20,21)22/h5-7,10,25H,3-4,8H2,1-2H3/t10-/m0/s1
InChIKeyJUSWBCKWVFOHJP-JTQLQIEISA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one (CID 58857200) is 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one is CCC(=O)N1C[C@H](CC)Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
The InChIKey is JUSWBCKWVFOHJP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F6NO2S/c1-3-10-8-23(13(24)4-2)11-6-5-9(7-12(11)26-10)14(25,15(17,18)19)16(20,21)22/h5-7,10,25H,3-4,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one has a molecular weight of 401.37 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one is sourced from PubChem (CID 58857200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).