3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one

C27H26N2O4S — CID 3963368

IUPAC3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCCOc3ccc(C)cc3)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O4S/c1-19-7-11-23(12-8-19)33-15-16-34-27-28-25(17-20-9-13-22(31-2)14-10-20)26(30)29(27)21-5-4-6-24(18-21)32-3/h4-14,17-18H,15-16H2,1-3H3
InChIKeyDAOFZHMWKKBBRV-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.57
Rot. Bonds8

About 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one

3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one (PubChem CID 3963368) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
PubChem CID3963368
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCCOc3ccc(C)cc3)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O4S/c1-19-7-11-23(12-8-19)33-15-16-34-27-28-25(17-20-9-13-22(31-2)14-10-20)26(30)29(27)21-5-4-6-24(18-21)32-3/h4-14,17-18H,15-16H2,1-3H3
InChIKeyDAOFZHMWKKBBRV-UHFFFAOYSA-N
XLogP5.57
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3961445
(5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 2417199
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one
CID 28585394
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
CID 4687901
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
CID 35163914
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one (CID 3963368) is 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one is COc1ccc(C=C2N=C(SCCOc3ccc(C)cc3)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
The InChIKey is DAOFZHMWKKBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-19-7-11-23(12-8-19)33-15-16-34-27-28-25(17-20-9-13-22(31-2)14-10-20)26(30)29(27)21-5-4-6-24(18-21)32-3/h4-14,17-18H,15-16H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one has a molecular weight of 474.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one is sourced from PubChem (CID 3963368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).