3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole

C32H63NO2S — CID 57263726

IUPAC3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCOCCCOCCCCCCCCN1C=CSC1
InChIInChI=1S/C32H63NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-27-34-29-24-30-35-28-23-20-17-15-18-21-25-33-26-31-36-32-33/h26,31H,2-25,27-30,32H2,1H3
InChIKeyLHAQSARJXNUGEL-UHFFFAOYSA-N
MW525.93 g/mol
LogP10.49
Rot. Bonds30

About 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole

3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole (PubChem CID 57263726) has the molecular formula C32H63NO2S and a molecular weight of 525.93 g/mol. Its IUPAC name is 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole.

Molecular Properties

Compound Name3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole
PubChem CID57263726
Molecular FormulaC32H63NO2S
Molecular Weight525.93 g/mol
Exact Mass525.46
IUPAC Name3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCOCCCOCCCCCCCCN1C=CSC1
InChIInChI=1S/C32H63NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-27-34-29-24-30-35-28-23-20-17-15-18-21-25-33-26-31-36-32-33/h26,31H,2-25,27-30,32H2,1H3
InChIKeyLHAQSARJXNUGEL-UHFFFAOYSA-N
XLogP10.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.93
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-icosoxybutyl)-2H-1,3-thiazole
CID 57027079
3-(4-docosoxybutyl)-2H-1,3-thiazole
CID 57055342
3-(4-octadecoxybutyl)-2H-1,3-thiazole
CID 57069523
3-(4-octoxybutyl)-2H-1,3-thiazole
CID 57094541
3-(6-octadecoxyhexyl)-2H-1,3-thiazole
CID 57149107
3-(4-dodecoxybutyl)-2H-1,3-thiazole
CID 57263493
3-(3-octadecoxypropyl)-2H-1,3-thiazole
CID 57309420
3-(4-tetradecoxybutyl)-2H-1,3-thiazole
CID 57318514
3-(3-octadecoxypropyl)-2H-1,3-thiazole;hydroiodide
CID 173330046
3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride
CID 173398219
3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410724
3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide
CID 173410727

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole?
The IUPAC name of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole (CID 57263726) is 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole.
What is the SMILES notation for 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole?
The canonical SMILES for 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole is CCCCCCCCCCCCCCCCCCOCCCOCCCCCCCCN1C=CSC1.
What is the InChIKey of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole?
The InChIKey is LHAQSARJXNUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-27-34-29-24-30-35-28-23-20-17-15-18-21-25-33-26-31-36-32-33/h26,31H,2-25,27-30,32H2,1H3.
What are the key properties of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole?
3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole has a molecular weight of 525.93 g/mol, XLogP of 10.49, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole is sourced from PubChem (CID 57263726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).