(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one

C23H21N3O4S — CID 28585394

About (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one

(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one (PubChem CID 28585394) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one
• PubChem CID: 28585394
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(SCc3cc(C)on3)N(c3cccc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C23H21N3O4S/c1-15-11-17(25-30-15)14-31-23-24-21(12-16-7-9-19(28-2)10-8-16)22(27)26(23)18-5-4-6-20(13-18)29-3/h4-13H,14H2,1-3H3/b21-12-
• InChIKey: HFAPAPRVJZZOPU-MTJSOVHGSA-N
• XLogP: 4.68
• TPSA: 77.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one?

The IUPAC name of (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one (CID 28585394) is (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one.

What is the SMILES notation for (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one?

The canonical SMILES for (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3cc(C)on3)N(c3cccc(OC)c3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one?

The InChIKey is HFAPAPRVJZZOPU-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-11-17(25-30-15)14-31-23-24-21(12-16-7-9-19(28-2)10-8-16)22(27)26(23)18-5-4-6-20(13-18)29-3/h4-13H,14H2,1-3H3/b21-12-.

What are the key properties of (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one?

(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one has a molecular weight of 435.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 28585394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).