1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone

C20H16F6N2O3S — CID 143449704

IUPAC1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone
SMILESO=NC(c1ccc2c(c1)SCCN2C(=O)COCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H16F6N2O3S/c21-19(22,23)18(27-30,20(24,25)26)14-6-7-15-16(10-14)32-9-8-28(15)17(29)12-31-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyFGGLANZCONVZNN-UHFFFAOYSA-N
MW478.41 g/mol
LogP5.43
Rot. Bonds6

About 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone

1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone (PubChem CID 143449704) has the molecular formula C20H16F6N2O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone
PubChem CID143449704
Molecular FormulaC20H16F6N2O3S
Molecular Weight478.41 g/mol
Exact Mass478.08
IUPAC Name1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone
SMILESO=NC(c1ccc2c(c1)SCCN2C(=O)COCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H16F6N2O3S/c21-19(22,23)18(27-30,20(24,25)26)14-6-7-15-16(10-14)32-9-8-28(15)17(29)12-31-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyFGGLANZCONVZNN-UHFFFAOYSA-N
XLogP5.43
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone (CID 143449704) is 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone is O=NC(c1ccc2c(c1)SCCN2C(=O)COCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone?
The InChIKey is FGGLANZCONVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O3S/c21-19(22,23)18(27-30,20(24,25)26)14-6-7-15-16(10-14)32-9-8-28(15)17(29)12-31-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2.
What are the key properties of 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone?
1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone has a molecular weight of 478.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 143449704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).