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

C28H27N3O4S — CID 2537727

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

2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 2537727) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
• PubChem CID: 2537727
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3OC)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-18-13-19(2)15-21(14-18)31-27(33)24(16-20-9-11-22(34-3)12-10-20)30-28(31)36-17-26(32)29-23-7-5-6-8-25(23)35-4/h5-16H,17H2,1-4H3,(H,29,32)/b24-16+
• InChIKey: JEPVFGHHEMVUBR-LFVJCYFKSA-N
• XLogP: 5.44
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 2537727) is 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3OC)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-methoxyphenyl)acetamide?

The InChIKey is JEPVFGHHEMVUBR-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-18-13-19(2)15-21(14-18)31-27(33)24(16-20-9-11-22(34-3)12-10-20)30-28(31)36-17-26(32)29-23-7-5-6-8-25(23)35-4/h5-16H,17H2,1-4H3,(H,29,32)/b24-16+.

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

2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 501.61 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)acetamide is sourced from PubChem (CID 2537727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).