(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one

C24H27N3O3S — CID 46246841

IUPAC(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)N=C2SCC)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-30-21-11-9-20(10-12-21)27-23(28)22(25-24(27)31-4-2)17-18-5-7-19(8-6-18)26-13-15-29-16-14-26/h5-12,17H,3-4,13-16H2,1-2H3/b22-17-
InChIKeyZMMBZRJGPMUKPH-XLNRJJMWSA-N
MW437.57 g/mol
LogP4.42
Rot. Bonds6

About (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one

(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one (PubChem CID 46246841) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one
PubChem CID46246841
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)N=C2SCC)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-30-21-11-9-20(10-12-21)27-23(28)22(25-24(27)31-4-2)17-18-5-7-19(8-6-18)26-13-15-29-16-14-26/h5-12,17H,3-4,13-16H2,1-2H3/b22-17-
InChIKeyZMMBZRJGPMUKPH-XLNRJJMWSA-N
XLogP4.42
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one with MolForge

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Related Compounds

2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 5206939
CID 155758715
CID 155758715
(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one
CID 92655969
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
CID 155900965
(5E)-5-benzylidene-2-morpholin-4-yl-3-phenylimidazol-4-one
CID 682046
(1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295288
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
5-benzylidene-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
CID 3070689
propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126075666
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110547822
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one (CID 46246841) is (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one is CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)N=C2SCC)cc1.
What is the InChIKey of (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one?
The InChIKey is ZMMBZRJGPMUKPH-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-30-21-11-9-20(10-12-21)27-23(28)22(25-24(27)31-4-2)17-18-5-7-19(8-6-18)26-13-15-29-16-14-26/h5-12,17H,3-4,13-16H2,1-2H3/b22-17-.
What are the key properties of (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one?
(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one has a molecular weight of 437.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 46246841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).