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

C18H21F6NO2S — CID 16661813

IUPAC1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H21F6NO2S/c1-5-11-9-25(14(26)15(2,3)4)12-7-6-10(8-13(12)28-11)16(27,17(19,20)21)18(22,23)24/h6-8,11,27H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyLYHDVEQRSFBXBB-NSHDSACASA-N
MW429.43 g/mol
LogP5.26
Rot. Bonds2

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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one (PubChem CID 16661813) has the molecular formula C18H21F6NO2S and a molecular weight of 429.43 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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one
PubChem CID16661813
Molecular FormulaC18H21F6NO2S
Molecular Weight429.43 g/mol
Exact Mass429.12
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]-2,2-dimethylpropan-1-one
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H21F6NO2S/c1-5-11-9-25(14(26)15(2,3)4)12-7-6-10(8-13(12)28-11)16(27,17(19,20)21)18(22,23)24/h6-8,11,27H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyLYHDVEQRSFBXBB-NSHDSACASA-N
XLogP5.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-2,2-dimethylpropan-1-one 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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one (CID 16661813) 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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one is CC[C@H]1CN(C(=O)C(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]-2,2-dimethylpropan-1-one?
The InChIKey is LYHDVEQRSFBXBB-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F6NO2S/c1-5-11-9-25(14(26)15(2,3)4)12-7-6-10(8-13(12)28-11)16(27,17(19,20)21)18(22,23)24/h6-8,11,27H,5,9H2,1-4H3/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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one has a molecular weight of 429.43 g/mol, XLogP of 5.26, 2 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 16661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).