N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide

C26H26N4O2S — CID 135704394

About N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide

N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 135704394) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
• PubChem CID: 135704394
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
• SMILES: CC/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-3-22(20-12-14-21(31)15-13-20)28-29-25(32)17-33-26-27-23-6-4-5-7-24(23)30(26)16-19-10-8-18(2)9-11-19/h4-15,31H,3,16-17H2,1-2H3,(H,29,32)/b28-22+
• InChIKey: AWZVJJAFMBQNRQ-XAYXJRQQSA-N
• XLogP: 5.12
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide (CID 135704394) is N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide is CC/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(O)cc1.

What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?

The InChIKey is AWZVJJAFMBQNRQ-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-22(20-12-14-21(31)15-13-20)28-29-25(32)17-33-26-27-23-6-4-5-7-24(23)30(26)16-19-10-8-18(2)9-11-19/h4-15,31H,3,16-17H2,1-2H3,(H,29,32)/b28-22+.

What are the key properties of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?

N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 458.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 135704394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).