(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

C21H18F3N3OS — CID 9154199

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-4-3-5-16(14-15)26-10-12-27(13-11-26)20(28)9-8-19-25-17-6-1-2-7-18(17)29-19/h1-9,14H,10-13H2/b9-8+
InChIKeyUEZLVEMHJPMXPU-CMDGGOBGSA-N
MW417.46 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 9154199) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID9154199
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-4-3-5-16(14-15)26-10-12-27(13-11-26)20(28)9-8-19-25-17-6-1-2-7-18(17)29-19/h1-9,14H,10-13H2/b9-8+
InChIKeyUEZLVEMHJPMXPU-CMDGGOBGSA-N
XLogP4.68
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 76857549
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(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131916772
(E)-3-(furan-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1292610
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CID 9389766
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CID 5058306
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CID 122186392
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90605880

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 9154199) is (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UEZLVEMHJPMXPU-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c22-21(23,24)15-4-3-5-16(14-15)26-10-12-27(13-11-26)20(28)9-8-19-25-17-6-1-2-7-18(17)29-19/h1-9,14H,10-13H2/b9-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 417.46 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9154199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).