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

C18H19F6NO4S — CID 16661650

IUPACmethyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
SMILESCC[C@H]1CN(C(=O)CCC(=O)OC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H19F6NO4S/c1-3-11-9-25(14(26)6-7-15(27)29-2)12-5-4-10(8-13(12)30-11)16(28,17(19,20)21)18(22,23)24/h4-5,8,11,28H,3,6-7,9H2,1-2H3/t11-/m0/s1
InChIKeyOCIYECGWYQNSEU-NSHDSACASA-N
MW459.41 g/mol
LogP4.17
Rot. Bonds5

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

methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate (PubChem CID 16661650) has the molecular formula C18H19F6NO4S and a molecular weight of 459.41 g/mol. Its IUPAC name is methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
PubChem CID16661650
Molecular FormulaC18H19F6NO4S
Molecular Weight459.41 g/mol
Exact Mass459.09
IUPAC Namemethyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
SMILESCC[C@H]1CN(C(=O)CCC(=O)OC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H19F6NO4S/c1-3-11-9-25(14(26)6-7-15(27)29-2)12-5-4-10(8-13(12)30-11)16(28,17(19,20)21)18(22,23)24/h4-5,8,11,28H,3,6-7,9H2,1-2H3/t11-/m0/s1
InChIKeyOCIYECGWYQNSEU-NSHDSACASA-N
XLogP4.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate (CID 16661650) is methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate is CC[C@H]1CN(C(=O)CCC(=O)OC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate?
The InChIKey is OCIYECGWYQNSEU-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F6NO4S/c1-3-11-9-25(14(26)6-7-15(27)29-2)12-5-4-10(8-13(12)30-11)16(28,17(19,20)21)18(22,23)24/h4-5,8,11,28H,3,6-7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate?
methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate has a molecular weight of 459.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate is sourced from PubChem (CID 16661650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).