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

C16H15F6NO4S — CID 143449650

IUPACmethyl 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C16H15F6NO4S/c1-27-13(25)5-4-12(24)23-6-7-28-11-8-9(2-3-10(11)23)14(26,15(17,18)19)16(20,21)22/h2-3,8,26H,4-7H2,1H3
InChIKeyCGYBZVRFWWIHRI-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.39
Rot. Bonds4

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

methyl 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate (PubChem CID 143449650) has the molecular formula C16H15F6NO4S and a molecular weight of 431.35 g/mol. Its IUPAC name is methyl 4-[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-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
PubChem CID143449650
Molecular FormulaC16H15F6NO4S
Molecular Weight431.35 g/mol
Exact Mass431.06
IUPAC Namemethyl 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C16H15F6NO4S/c1-27-13(25)5-4-12(24)23-6-7-28-11-8-9(2-3-10(11)23)14(26,15(17,18)19)16(20,21)22/h2-3,8,26H,4-7H2,1H3
InChIKeyCGYBZVRFWWIHRI-UHFFFAOYSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[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-[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-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate (CID 143449650) is methyl 4-[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-[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-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of methyl 4-[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 CGYBZVRFWWIHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO4S/c1-27-13(25)5-4-12(24)23-6-7-28-11-8-9(2-3-10(11)23)14(26,15(17,18)19)16(20,21)22/h2-3,8,26H,4-7H2,1H3.
What are the key properties of methyl 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate?
methyl 4-[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 431.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[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 143449650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).