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-methylpropan-1-one

C17H19F6NO2S — CID 58857212

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-methylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C17H19F6NO2S/c1-4-11-8-24(14(25)9(2)3)12-6-5-10(7-13(12)27-11)15(26,16(18,19)20)17(21,22)23/h5-7,9,11,26H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyYOOPDFHMFVZPJA-NSHDSACASA-N
MW415.40 g/mol
LogP4.87
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]-2-methylpropan-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]-2-methylpropan-1-one (PubChem CID 58857212) has the molecular formula C17H19F6NO2S and a molecular weight of 415.40 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-methylpropan-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]-2-methylpropan-1-one
PubChem CID58857212
Molecular FormulaC17H19F6NO2S
Molecular Weight415.40 g/mol
Exact Mass415.10
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-methylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C17H19F6NO2S/c1-4-11-8-24(14(25)9(2)3)12-6-5-10(7-13(12)27-11)15(26,16(18,19)20)17(21,22)23/h5-7,9,11,26H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyYOOPDFHMFVZPJA-NSHDSACASA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.87
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]-2-methylpropan-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]-2-methylpropan-1-one (CID 58857212) 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-methylpropan-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]-2-methylpropan-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]-2-methylpropan-1-one is CC[C@H]1CN(C(=O)C(C)C)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-methylpropan-1-one?
The InChIKey is YOOPDFHMFVZPJA-NSHDSACASA-N. The full InChI is InChI=1S/C17H19F6NO2S/c1-4-11-8-24(14(25)9(2)3)12-6-5-10(7-13(12)27-11)15(26,16(18,19)20)17(21,22)23/h5-7,9,11,26H,4,8H2,1-3H3/t11-/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-methylpropan-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]-2-methylpropan-1-one has a molecular weight of 415.40 g/mol, XLogP of 4.87, 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]-2-methylpropan-1-one is sourced from PubChem (CID 58857212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).