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

C17H17F6NO4S — CID 58857186

IUPAC[2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
SMILESCC[C@H]1CN(C(=O)COC(C)=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C17H17F6NO4S/c1-3-11-7-24(14(26)8-28-9(2)25)12-5-4-10(6-13(12)29-11)15(27,16(18,19)20)17(21,22)23/h4-6,11,27H,3,7-8H2,1-2H3/t11-/m0/s1
InChIKeyMFPYFOCZSSJAIN-NSHDSACASA-N
MW445.38 g/mol
LogP3.78
Rot. Bonds4

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

[2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate (PubChem CID 58857186) has the molecular formula C17H17F6NO4S and a molecular weight of 445.38 g/mol. Its IUPAC name is [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
PubChem CID58857186
Molecular FormulaC17H17F6NO4S
Molecular Weight445.38 g/mol
Exact Mass445.08
IUPAC Name[2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
SMILESCC[C@H]1CN(C(=O)COC(C)=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C17H17F6NO4S/c1-3-11-7-24(14(26)8-28-9(2)25)12-5-4-10(6-13(12)29-11)15(27,16(18,19)20)17(21,22)23/h4-6,11,27H,3,7-8H2,1-2H3/t11-/m0/s1
InChIKeyMFPYFOCZSSJAIN-NSHDSACASA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate (CID 58857186) is [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate is CC[C@H]1CN(C(=O)COC(C)=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
The InChIKey is MFPYFOCZSSJAIN-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F6NO4S/c1-3-11-7-24(14(26)8-28-9(2)25)12-5-4-10(6-13(12)29-11)15(27,16(18,19)20)17(21,22)23/h4-6,11,27H,3,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
[2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate has a molecular weight of 445.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58857186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).