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

C17H20F6N2O2S — CID 58857254

IUPAC2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC[C@H]1CN(C(=O)CN(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C17H20F6N2O2S/c1-4-11-8-25(14(26)9-24(2)3)12-6-5-10(7-13(12)28-11)15(27,16(18,19)20)17(21,22)23/h5-7,11,27H,4,8-9H2,1-3H3/t11-/m0/s1
InChIKeyJNKUHSKZNHJATE-NSHDSACASA-N
MW430.41 g/mol
LogP3.78
Rot. Bonds4

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

2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 58857254) has the molecular formula C17H20F6N2O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID58857254
Molecular FormulaC17H20F6N2O2S
Molecular Weight430.41 g/mol
Exact Mass430.11
IUPAC Name2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC[C@H]1CN(C(=O)CN(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C17H20F6N2O2S/c1-4-11-8-25(14(26)9-24(2)3)12-6-5-10(7-13(12)28-11)15(27,16(18,19)20)17(21,22)23/h5-7,11,27H,4,8-9H2,1-3H3/t11-/m0/s1
InChIKeyJNKUHSKZNHJATE-NSHDSACASA-N
XLogP3.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 58857254) is 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CC[C@H]1CN(C(=O)CN(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is JNKUHSKZNHJATE-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F6N2O2S/c1-4-11-8-25(14(26)9-24(2)3)12-6-5-10(7-13(12)28-11)15(27,16(18,19)20)17(21,22)23/h5-7,11,27H,4,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 430.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 58857254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).