N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide

C26H36N2O5S2 — CID 156744341

About N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide

N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide (PubChem CID 156744341) has the molecular formula C26H36N2O5S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156744341
• Molecular Formula: C26H36N2O5S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)NC(=O)Cc1nccs1
• InChI: InChI=1S/C26H36N2O5S2/c1-5-6-7-11-20-16-22(29)21(13-12-19(4)10-8-9-18(2)3)25(31)26(20)35(32,33)28-23(30)17-24-27-14-15-34-24/h9,12,14-16,29,31H,5-8,10-11,13,17H2,1-4H3,(H,28,30)
• InChIKey: WWFZPTAYFRLMND-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide (CID 156744341) is N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)NC(=O)Cc1nccs1.

What is the InChIKey of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide?

The InChIKey is WWFZPTAYFRLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S2/c1-5-6-7-11-20-16-22(29)21(13-12-19(4)10-8-9-18(2)3)25(31)26(20)35(32,33)28-23(30)17-24-27-14-15-34-24/h9,12,14-16,29,31H,5-8,10-11,13,17H2,1-4H3,(H,28,30).

What are the key properties of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide?

N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide has a molecular weight of 520.72 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156744341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).