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

C19H23F6NO2S — CID 16661649

IUPAC1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-methylpentan-1-one
SMILESCC[C@H]1CN(C(=O)CCC(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C19H23F6NO2S/c1-4-13-10-26(16(27)8-5-11(2)3)14-7-6-12(9-15(14)29-13)17(28,18(20,21)22)19(23,24)25/h6-7,9,11,13,28H,4-5,8,10H2,1-3H3/t13-/m0/s1
InChIKeyUBOZAUKNUMMYDA-ZDUSSCGKSA-N
MW443.45 g/mol
LogP5.65
Rot. Bonds5

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]-4-methylpentan-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]-4-methylpentan-1-one (PubChem CID 16661649) has the molecular formula C19H23F6NO2S and a molecular weight of 443.45 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]-4-methylpentan-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]-4-methylpentan-1-one
PubChem CID16661649
Molecular FormulaC19H23F6NO2S
Molecular Weight443.45 g/mol
Exact Mass443.14
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]-4-methylpentan-1-one
SMILESCC[C@H]1CN(C(=O)CCC(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C19H23F6NO2S/c1-4-13-10-26(16(27)8-5-11(2)3)14-7-6-12(9-15(14)29-13)17(28,18(20,21)22)19(23,24)25/h6-7,9,11,13,28H,4-5,8,10H2,1-3H3/t13-/m0/s1
InChIKeyUBOZAUKNUMMYDA-ZDUSSCGKSA-N
XLogP5.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.65
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]-4-methylpentan-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]-4-methylpentan-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]-4-methylpentan-1-one (CID 16661649) 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]-4-methylpentan-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]-4-methylpentan-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]-4-methylpentan-1-one is CC[C@H]1CN(C(=O)CCC(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]-4-methylpentan-1-one?
The InChIKey is UBOZAUKNUMMYDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F6NO2S/c1-4-13-10-26(16(27)8-5-11(2)3)14-7-6-12(9-15(14)29-13)17(28,18(20,21)22)19(23,24)25/h6-7,9,11,13,28H,4-5,8,10H2,1-3H3/t13-/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]-4-methylpentan-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]-4-methylpentan-1-one has a molecular weight of 443.45 g/mol, XLogP of 5.65, 5 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]-4-methylpentan-1-one is sourced from PubChem (CID 16661649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).