(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one

C25H23N3O2S — CID 35163914

About (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one (PubChem CID 35163914) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
• PubChem CID: 35163914
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(SCc3cccnc3)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C25H23N3O2S/c1-17-11-18(2)13-21(12-17)28-24(29)23(14-19-6-8-22(30-3)9-7-19)27-25(28)31-16-20-5-4-10-26-15-20/h4-15H,16H2,1-3H3/b23-14-
• InChIKey: NTFCWLICYPTCFT-UCQKPKSFSA-N
• XLogP: 5.38
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?

The IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one (CID 35163914) is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one.

What is the SMILES notation for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?

The canonical SMILES for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3cccnc3)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?

The InChIKey is NTFCWLICYPTCFT-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-11-18(2)13-21(12-17)28-24(29)23(14-19-6-8-22(30-3)9-7-19)27-25(28)31-16-20-5-4-10-26-15-20/h4-15H,16H2,1-3H3/b23-14-.

What are the key properties of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one has a molecular weight of 429.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one is sourced from PubChem (CID 35163914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).