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

C16H17F6NO3S — CID 58857251

IUPAC1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methoxyethanone
SMILESCC[C@H]1CN(C(=O)COC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C16H17F6NO3S/c1-3-10-7-23(13(24)8-26-2)11-5-4-9(6-12(11)27-10)14(25,15(17,18)19)16(20,21)22/h4-6,10,25H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyHFBOLMSEHXAMPP-JTQLQIEISA-N
MW417.37 g/mol
LogP3.86
Rot. Bonds4

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]-2-methoxyethanone

1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methoxyethanone (PubChem CID 58857251) has the molecular formula C16H17F6NO3S and a molecular weight of 417.37 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]-2-methoxyethanone.

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]-2-methoxyethanone
PubChem CID58857251
Molecular FormulaC16H17F6NO3S
Molecular Weight417.37 g/mol
Exact Mass417.08
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]-2-methoxyethanone
SMILESCC[C@H]1CN(C(=O)COC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C16H17F6NO3S/c1-3-10-7-23(13(24)8-26-2)11-5-4-9(6-12(11)27-10)14(25,15(17,18)19)16(20,21)22/h4-6,10,25H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyHFBOLMSEHXAMPP-JTQLQIEISA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methoxyethanone with MolForge

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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]-2-methoxyethanone?
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]-2-methoxyethanone (CID 58857251) 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]-2-methoxyethanone.
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]-2-methoxyethanone?
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]-2-methoxyethanone is CC[C@H]1CN(C(=O)COC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
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]-2-methoxyethanone?
The InChIKey is HFBOLMSEHXAMPP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F6NO3S/c1-3-10-7-23(13(24)8-26-2)11-5-4-9(6-12(11)27-10)14(25,15(17,18)19)16(20,21)22/h4-6,10,25H,3,7-8H2,1-2H3/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]-2-methoxyethanone?
1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methoxyethanone has a molecular weight of 417.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-methoxyethanone is sourced from PubChem (CID 58857251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).