2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

C23H25F3N2O2S — CID 154573268

IUPAC2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESO=S1c2ccccc2/C(=C\CCN2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)31(22)30)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+
InChIKeyORRGMCAGRRAHMT-BLLMUTORSA-N
MW450.53 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (PubChem CID 154573268) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
PubChem CID154573268
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESO=S1c2ccccc2/C(=C\CCN2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)31(22)30)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+
InChIKeyORRGMCAGRRAHMT-BLLMUTORSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (CID 154573268) is 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is O=S1c2ccccc2/C(=C\CCN2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The InChIKey is ORRGMCAGRRAHMT-BLLMUTORSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)31(22)30)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+.
What are the key properties of 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol has a molecular weight of 450.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 154573268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).