(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one

C26H29N3O5S — CID 92655969

IUPAC(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one
SMILESCC[C@H](SC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C26H29N3O5S/c1-4-23(25(31)28-13-15-34-16-14-28)35-26-27-22(17-18-5-9-20(32-2)10-6-18)24(30)29(26)19-7-11-21(33-3)12-8-19/h5-12,17,23H,4,13-16H2,1-3H3/b22-17+/t23-/m0/s1
InChIKeyHPRDYSDVEOMHBB-UCPLLFFYSA-N
MW495.60 g/mol
LogP3.82
Rot. Bonds7

About (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one

(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one (PubChem CID 92655969) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one
PubChem CID92655969
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one
SMILESCC[C@H](SC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C26H29N3O5S/c1-4-23(25(31)28-13-15-34-16-14-28)35-26-27-22(17-18-5-9-20(32-2)10-6-18)24(30)29(26)19-7-11-21(33-3)12-8-19/h5-12,17,23H,4,13-16H2,1-3H3/b22-17+/t23-/m0/s1
InChIKeyHPRDYSDVEOMHBB-UCPLLFFYSA-N
XLogP3.82
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 5206939
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one
CID 16504238
(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one
CID 46246841
(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2619556
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
(2S)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7440083
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 3493754

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one?
The IUPAC name of (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one (CID 92655969) is (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one.
What is the SMILES notation for (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one?
The canonical SMILES for (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one is CC[C@H](SC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1)C(=O)N1CCOCC1.
What is the InChIKey of (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one?
The InChIKey is HPRDYSDVEOMHBB-UCPLLFFYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-23(25(31)28-13-15-34-16-14-28)35-26-27-22(17-18-5-9-20(32-2)10-6-18)24(30)29(26)19-7-11-21(33-3)12-8-19/h5-12,17,23H,4,13-16H2,1-3H3/b22-17+/t23-/m0/s1.
What are the key properties of (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one?
(5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one has a molecular weight of 495.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanylimidazol-4-one is sourced from PubChem (CID 92655969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).