5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one

C26H22Cl2N2O2S — CID 4687901

IUPAC5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
SMILESCc1ccc(OCCSC2=NC(=Cc3cccc(Cl)c3Cl)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22Cl2N2O2S/c1-17-6-10-20(11-7-17)30-25(31)23(16-19-4-3-5-22(27)24(19)28)29-26(30)33-15-14-32-21-12-8-18(2)9-13-21/h3-13,16H,14-15H2,1-2H3
InChIKeyQHPVFSNHYHQJER-UHFFFAOYSA-N
MW497.45 g/mol
LogP7.17
Rot. Bonds6

About 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one

5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one (PubChem CID 4687901) has the molecular formula C26H22Cl2N2O2S and a molecular weight of 497.45 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
PubChem CID4687901
Molecular FormulaC26H22Cl2N2O2S
Molecular Weight497.45 g/mol
Exact Mass496.08
IUPAC Name5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
SMILESCc1ccc(OCCSC2=NC(=Cc3cccc(Cl)c3Cl)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22Cl2N2O2S/c1-17-6-10-20(11-7-17)30-25(31)23(16-19-4-3-5-22(27)24(19)28)29-26(30)33-15-14-32-21-12-8-18(2)9-13-21/h3-13,16H,14-15H2,1-2H3
InChIKeyQHPVFSNHYHQJER-UHFFFAOYSA-N
XLogP7.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
(5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 91636003
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592
(5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 2417199
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3325334
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3961445
4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290245
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4612042

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one?
The IUPAC name of 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one (CID 4687901) is 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one.
What is the SMILES notation for 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one?
The canonical SMILES for 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one is Cc1ccc(OCCSC2=NC(=Cc3cccc(Cl)c3Cl)C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one?
The InChIKey is QHPVFSNHYHQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2S/c1-17-6-10-20(11-7-17)30-25(31)23(16-19-4-3-5-22(27)24(19)28)29-26(30)33-15-14-32-21-12-8-18(2)9-13-21/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one?
5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 497.45 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 4687901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).