2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

C30H31N3O3S — CID 2368828

About 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 2368828) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
• PubChem CID: 2368828
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
• SMILES: COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3C(C)C)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C30H31N3O3S/c1-19(2)25-8-6-7-9-26(25)31-28(34)18-37-30-32-27(17-22-10-12-24(36-5)13-11-22)29(35)33(30)23-15-20(3)14-21(4)16-23/h6-17,19H,18H2,1-5H3,(H,31,34)/b27-17+
• InChIKey: UJYJMAQVZOEHKI-WPWMEQJKSA-N
• XLogP: 6.55
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (CID 2368828) is 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3C(C)C)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?

The InChIKey is UJYJMAQVZOEHKI-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-19(2)25-8-6-7-9-26(25)31-28(34)18-37-30-32-27(17-22-10-12-24(36-5)13-11-22)29(35)33(30)23-15-20(3)14-21(4)16-23/h6-17,19H,18H2,1-5H3,(H,31,34)/b27-17+.

What are the key properties of 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?

2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 513.66 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2368828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).