(E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one

C15H15FN2OS — CID 129175064

IUPAC(E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one
SMILESCC(C)n1ccnc1S/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2OS/c1-11(2)18-9-8-17-15(18)20-10-7-14(19)12-3-5-13(16)6-4-12/h3-11H,1-2H3/b10-7+
InChIKeyUKFNXHYGLVDJKO-JXMROGBWSA-N
MW290.36 g/mol
LogP4.09
Rot. Bonds5

About (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one (PubChem CID 129175064) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one
PubChem CID129175064
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name(E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one
SMILESCC(C)n1ccnc1S/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2OS/c1-11(2)18-9-8-17-15(18)20-10-7-14(19)12-3-5-13(16)6-4-12/h3-11H,1-2H3/b10-7+
InChIKeyUKFNXHYGLVDJKO-JXMROGBWSA-N
XLogP4.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one (CID 129175064) is (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one is CC(C)n1ccnc1S/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one?
The InChIKey is UKFNXHYGLVDJKO-JXMROGBWSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-11(2)18-9-8-17-15(18)20-10-7-14(19)12-3-5-13(16)6-4-12/h3-11H,1-2H3/b10-7+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one has a molecular weight of 290.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(1-propan-2-ylimidazol-2-yl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 129175064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).