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

C33H29N3O3S — CID 16533155

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

2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide (PubChem CID 16533155) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
• PubChem CID: 16533155
• Molecular Formula: C33H29N3O3S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
• SMILES: COc1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3-c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C33H29N3O3S/c1-22-17-23(2)19-26(18-22)36-32(38)30(20-24-13-15-27(39-3)16-14-24)35-33(36)40-21-31(37)34-29-12-8-7-11-28(29)25-9-5-4-6-10-25/h4-20H,21H2,1-3H3,(H,34,37)/b30-20-
• InChIKey: NSZDIPNRQOHVSA-COEJQBHMSA-N
• XLogP: 7.09
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	7.09
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-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide?

The IUPAC name of 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide (CID 16533155) is 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide.

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

The canonical SMILES for 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide is COc1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3-c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)cc1.

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

The InChIKey is NSZDIPNRQOHVSA-COEJQBHMSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-22-17-23(2)19-26(18-22)36-32(38)30(20-24-13-15-27(39-3)16-14-24)35-33(36)40-21-31(37)34-29-12-8-7-11-28(29)25-9-5-4-6-10-25/h4-20H,21H2,1-3H3,(H,34,37)/b30-20-.

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

2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide has a molecular weight of 547.68 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 16533155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).