2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole

C34H59N3O5S2 — CID 67913546

About 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole

2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole (PubChem CID 67913546) has the molecular formula C34H59N3O5S2 and a molecular weight of 654.00 g/mol. Its IUPAC name is 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole
• PubChem CID: 67913546
• Molecular Formula: C34H59N3O5S2
• Molecular Weight: 654.00 g/mol
• Exact Mass: 653.39
• IUPAC Name: 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCOCCCc1nccs1)Oc1ncccn1
• InChI: InChI=1S/C34H59N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-30-32(42-34-36-22-19-23-37-34)31-44(38,39)29-20-27-40-26-18-21-33-35-24-28-43-33/h19,22-24,28,32H,2-18,20-21,25-27,29-31H2,1H3
• InChIKey: IGFNSANBDBPHIK-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 100.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.00
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole?

The IUPAC name of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole (CID 67913546) is 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole.

What is the SMILES notation for 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole?

The canonical SMILES for 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCOCCCc1nccs1)Oc1ncccn1.

What is the InChIKey of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole?

The InChIKey is IGFNSANBDBPHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-30-32(42-34-36-22-19-23-37-34)31-44(38,39)29-20-27-40-26-18-21-33-35-24-28-43-33/h19,22-24,28,32H,2-18,20-21,25-27,29-31H2,1H3.

What are the key properties of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole?

2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole has a molecular weight of 654.00 g/mol, XLogP of 8.41, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole is sourced from PubChem (CID 67913546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).