[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate

C18H17F6NO4S — CID 143449657

IUPAC[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
SMILESC/C=C/C1CN(C(=O)COC(C)=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H17F6NO4S/c1-3-4-12-8-25(15(27)9-29-10(2)26)13-6-5-11(7-14(13)30-12)16(28,17(19,20)21)18(22,23)24/h3-7,12,28H,8-9H2,1-2H3/b4-3+
InChIKeyYPXOGTWMZRQRQW-ONEGZZNKSA-N
MW457.39 g/mol
LogP3.95
Rot. Bonds4

About [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate

[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate (PubChem CID 143449657) has the molecular formula C18H17F6NO4S and a molecular weight of 457.39 g/mol. Its IUPAC name is [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
PubChem CID143449657
Molecular FormulaC18H17F6NO4S
Molecular Weight457.39 g/mol
Exact Mass457.08
IUPAC Name[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
SMILESC/C=C/C1CN(C(=O)COC(C)=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H17F6NO4S/c1-3-4-12-8-25(15(27)9-29-10(2)26)13-6-5-11(7-14(13)30-12)16(28,17(19,20)21)18(22,23)24/h3-7,12,28H,8-9H2,1-2H3/b4-3+
InChIKeyYPXOGTWMZRQRQW-ONEGZZNKSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate (CID 143449657) is [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate is C/C=C/C1CN(C(=O)COC(C)=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
The InChIKey is YPXOGTWMZRQRQW-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17F6NO4S/c1-3-4-12-8-25(15(27)9-29-10(2)26)13-6-5-11(7-14(13)30-12)16(28,17(19,20)21)18(22,23)24/h3-7,12,28H,8-9H2,1-2H3/b4-3+.
What are the key properties of [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate?
[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate has a molecular weight of 457.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 143449657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).