N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

C26H21Cl2N3O3S — CID 45135487

About N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide

N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 45135487) has the molecular formula C26H21Cl2N3O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
• PubChem CID: 45135487
• Molecular Formula: C26H21Cl2N3O3S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 525.07
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
• SMILES: COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(Cl)c(Cl)c3)N(c3ccccc3C)C2=O)cc1
• InChI: InChI=1S/C26H21Cl2N3O3S/c1-16-5-3-4-6-23(16)31-25(33)22(13-17-7-10-19(34-2)11-8-17)30-26(31)35-15-24(32)29-18-9-12-20(27)21(28)14-18/h3-14H,15H2,1-2H3,(H,29,32)/b22-13+
• InChIKey: WDPVRDLINOJYID-LPYMAVHISA-N
• XLogP: 6.43
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	6.43
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 N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide (CID 45135487) is N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(Cl)c(Cl)c3)N(c3ccccc3C)C2=O)cc1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide?

The InChIKey is WDPVRDLINOJYID-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S/c1-16-5-3-4-6-23(16)31-25(33)22(13-17-7-10-19(34-2)11-8-17)30-26(31)35-15-24(32)29-18-9-12-20(27)21(28)14-18/h3-14H,15H2,1-2H3,(H,29,32)/b22-13+.

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

N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 526.45 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 45135487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).