(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

C25H27FN4O2S — CID 25484657

IUPAC(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
SMILESCCN1CCN(C(=O)[C@H](C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN4O2S/c1-3-28-13-15-29(16-14-28)23(31)18(2)33-25-27-22(17-19-7-5-4-6-8-19)24(32)30(25)21-11-9-20(26)10-12-21/h4-12,17-18H,3,13-16H2,1-2H3/b22-17-/t18-/m0/s1
InChIKeyNPOFNYNKWGNWHL-LSOGNMMWSA-N
MW466.58 g/mol
LogP3.86
Rot. Bonds5

About (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 25484657) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
PubChem CID25484657
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
SMILESCCN1CCN(C(=O)[C@H](C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN4O2S/c1-3-28-13-15-29(16-14-28)23(31)18(2)33-25-27-22(17-19-7-5-4-6-8-19)24(32)30(25)21-11-9-20(26)10-12-21/h4-12,17-18H,3,13-16H2,1-2H3/b22-17-/t18-/m0/s1
InChIKeyNPOFNYNKWGNWHL-LSOGNMMWSA-N
XLogP3.86
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one with MolForge

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Related Compounds

2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 6214794
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 4816419
methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate
CID 55604233
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24527106
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171886
(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 16507206
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 4007053
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (CID 25484657) is (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is CCN1CCN(C(=O)[C@H](C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1.
What is the InChIKey of (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is NPOFNYNKWGNWHL-LSOGNMMWSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-3-28-13-15-29(16-14-28)23(31)18(2)33-25-27-22(17-19-7-5-4-6-8-19)24(32)30(25)21-11-9-20(26)10-12-21/h4-12,17-18H,3,13-16H2,1-2H3/b22-17-/t18-/m0/s1.
What are the key properties of (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 466.58 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 25484657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).