3-(4-octadecoxybutyl)-2H-1,3-thiazole

C25H49NOS — CID 57069523

IUPAC3-(4-octadecoxybutyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1
InChIInChI=1S/C25H49NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26/h21,24H,2-20,22-23,25H2,1H3
InChIKeyNSIKBMNQOMRZBJ-UHFFFAOYSA-N
MW411.74 g/mol
LogP8.52
Rot. Bonds22

About 3-(4-octadecoxybutyl)-2H-1,3-thiazole

3-(4-octadecoxybutyl)-2H-1,3-thiazole (PubChem CID 57069523) has the molecular formula C25H49NOS and a molecular weight of 411.74 g/mol. Its IUPAC name is 3-(4-octadecoxybutyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(4-octadecoxybutyl)-2H-1,3-thiazole
PubChem CID57069523
Molecular FormulaC25H49NOS
Molecular Weight411.74 g/mol
Exact Mass411.35
IUPAC Name3-(4-octadecoxybutyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1
InChIInChI=1S/C25H49NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26/h21,24H,2-20,22-23,25H2,1H3
InChIKeyNSIKBMNQOMRZBJ-UHFFFAOYSA-N
XLogP8.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.74
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole
CID 56979202
3-(4-icosoxybutyl)-2H-1,3-thiazole
CID 57027079
3-(4-docosoxybutyl)-2H-1,3-thiazole
CID 57055342
3-(4-hexoxybutyl)-2H-1,3-thiazole
CID 57082132
3-(4-octoxybutyl)-2H-1,3-thiazole
CID 57094541
3-(2-octadecoxyethyl)-2H-1,3-thiazole
CID 57105884
3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole
CID 57134100
3-(6-octadecoxyhexyl)-2H-1,3-thiazole
CID 57149107
3-(4-dodecoxybutyl)-2H-1,3-thiazole
CID 57263493
3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole
CID 57263726
3-(3-octadecoxypropyl)-2H-1,3-thiazole
CID 57309420
3-(4-tetradecoxybutyl)-2H-1,3-thiazole
CID 57318514

Frequently Asked Questions

What is the IUPAC name of 3-(4-octadecoxybutyl)-2H-1,3-thiazole?
The IUPAC name of 3-(4-octadecoxybutyl)-2H-1,3-thiazole (CID 57069523) is 3-(4-octadecoxybutyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(4-octadecoxybutyl)-2H-1,3-thiazole?
The canonical SMILES for 3-(4-octadecoxybutyl)-2H-1,3-thiazole is CCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1.
What is the InChIKey of 3-(4-octadecoxybutyl)-2H-1,3-thiazole?
The InChIKey is NSIKBMNQOMRZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26/h21,24H,2-20,22-23,25H2,1H3.
What are the key properties of 3-(4-octadecoxybutyl)-2H-1,3-thiazole?
3-(4-octadecoxybutyl)-2H-1,3-thiazole has a molecular weight of 411.74 g/mol, XLogP of 8.52, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octadecoxybutyl)-2H-1,3-thiazole is sourced from PubChem (CID 57069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).