3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one

C27H23F3N2O2S — CID 3397936

IUPAC3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCc3cccc(C(F)(F)F)c3)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C27H23F3N2O2S/c1-17-11-18(2)13-22(12-17)32-25(33)24(15-19-7-9-23(34-3)10-8-19)31-26(32)35-16-20-5-4-6-21(14-20)27(28,29)30/h4-15H,16H2,1-3H3
InChIKeyPGNIHMWOKAAZCI-UHFFFAOYSA-N
MW496.55 g/mol
LogP7.01
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one

3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one (PubChem CID 3397936) has the molecular formula C27H23F3N2O2S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
PubChem CID3397936
Molecular FormulaC27H23F3N2O2S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCc3cccc(C(F)(F)F)c3)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C27H23F3N2O2S/c1-17-11-18(2)13-22(12-17)32-25(33)24(15-19-7-9-23(34-3)10-8-19)31-26(32)35-16-20-5-4-6-21(14-20)27(28,29)30/h4-15H,16H2,1-3H3
InChIKeyPGNIHMWOKAAZCI-UHFFFAOYSA-N
XLogP7.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
CID 35163914
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one
CID 30396523
N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16533228
(5E)-2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 2417199
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one
CID 28585394
3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one
CID 46827811
2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 2537727
(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 16503311
N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16533166
2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 16533222

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one (CID 3397936) is 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is COc1ccc(C=C2N=C(SCc3cccc(C(F)(F)F)c3)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The InChIKey is PGNIHMWOKAAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2S/c1-17-11-18(2)13-22(12-17)32-25(33)24(15-19-7-9-23(34-3)10-8-19)31-26(32)35-16-20-5-4-6-21(14-20)27(28,29)30/h4-15H,16H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one has a molecular weight of 496.55 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 3397936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).