ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate

C15H15F6NO2S — CID 144804985

IUPACethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1CSc2cc(C(C(F)(F)F)C(F)(F)F)ccc2N1
InChIInChI=1S/C15H15F6NO2S/c1-2-24-12(23)6-9-7-25-11-5-8(3-4-10(11)22-9)13(14(16,17)18)15(19,20)21/h3-5,9,13,22H,2,6-7H2,1H3
InChIKeyCJQKJSRCOLHYQT-UHFFFAOYSA-N
MW387.35 g/mol
LogP4.73
Rot. Bonds4

About ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate

ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate (PubChem CID 144804985) has the molecular formula C15H15F6NO2S and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate
PubChem CID144804985
Molecular FormulaC15H15F6NO2S
Molecular Weight387.35 g/mol
Exact Mass387.07
IUPAC Nameethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1CSc2cc(C(C(F)(F)F)C(F)(F)F)ccc2N1
InChIInChI=1S/C15H15F6NO2S/c1-2-24-12(23)6-9-7-25-11-5-8(3-4-10(11)22-9)13(14(16,17)18)15(19,20)21/h3-5,9,13,22H,2,6-7H2,1H3
InChIKeyCJQKJSRCOLHYQT-UHFFFAOYSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate (CID 144804985) is ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate is CCOC(=O)CC1CSc2cc(C(C(F)(F)F)C(F)(F)F)ccc2N1.
What is the InChIKey of ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate?
The InChIKey is CJQKJSRCOLHYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO2S/c1-2-24-12(23)6-9-7-25-11-5-8(3-4-10(11)22-9)13(14(16,17)18)15(19,20)21/h3-5,9,13,22H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate?
ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate has a molecular weight of 387.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]acetate is sourced from PubChem (CID 144804985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).