N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

C29H29N3O5S — CID 16533228

About N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 16533228) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
• PubChem CID: 16533228
• Molecular Formula: C29H29N3O5S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
• SMILES: COc1ccc(/C=C2\N=C(SCC(=O)Nc3cc(OC)cc(OC)c3)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C29H29N3O5S/c1-18-10-19(2)12-22(11-18)32-28(34)26(13-20-6-8-23(35-3)9-7-20)31-29(32)38-17-27(33)30-21-14-24(36-4)16-25(15-21)37-5/h6-16H,17H2,1-5H3,(H,30,33)/b26-13-
• InChIKey: XRHSAZOFABGCPR-ZMFRSBBQSA-N
• XLogP: 5.44
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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 N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 16533228) is N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is COc1ccc(/C=C2\N=C(SCC(=O)Nc3cc(OC)cc(OC)c3)N(c3cc(C)cc(C)c3)C2=O)cc1.

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

The InChIKey is XRHSAZOFABGCPR-ZMFRSBBQSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-18-10-19(2)12-22(11-18)32-28(34)26(13-20-6-8-23(35-3)9-7-20)31-29(32)38-17-27(33)30-21-14-24(36-4)16-25(15-21)37-5/h6-16H,17H2,1-5H3,(H,30,33)/b26-13-.

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

N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 531.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 16533228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).