2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C25H20Cl2N2O3S — CID 3592629

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCc3c(Cl)cccc3Cl)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C25H20Cl2N2O3S/c1-31-18-11-9-16(10-12-18)13-23-24(30)29(17-5-3-6-19(14-17)32-2)25(28-23)33-15-20-21(26)7-4-8-22(20)27/h3-14H,15H2,1-2H3
InChIKeyVBHAVYOWYJWGSL-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.69
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 3592629) has the molecular formula C25H20Cl2N2O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID3592629
Molecular FormulaC25H20Cl2N2O3S
Molecular Weight499.42 g/mol
Exact Mass498.06
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCc3c(Cl)cccc3Cl)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C25H20Cl2N2O3S/c1-31-18-11-9-16(10-12-18)13-23-24(30)29(17-5-3-6-19(14-17)32-2)25(28-23)33-15-20-21(26)7-4-8-22(20)27/h3-14H,15H2,1-2H3
InChIKeyVBHAVYOWYJWGSL-UHFFFAOYSA-N
XLogP6.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one with MolForge

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Related Compounds

(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
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one
CID 28585394
(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 16503311
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
CID 35163914
2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 4812040
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3961445
N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16507180
2-[(4Z)-1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 16507204

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 3592629) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(C=C2N=C(SCc3c(Cl)cccc3Cl)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is VBHAVYOWYJWGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S/c1-31-18-11-9-16(10-12-18)13-23-24(30)29(17-5-3-6-19(14-17)32-2)25(28-23)33-15-20-21(26)7-4-8-22(20)27/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 499.42 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 3592629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).