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

C29H57NOS — CID 57055342

IUPAC3-(4-docosoxybutyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1
InChIInChI=1S/C29H57NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-31-27-23-21-24-30-25-28-32-29-30/h25,28H,2-24,26-27,29H2,1H3
InChIKeyJJUHJPSEQPAONG-UHFFFAOYSA-N
MW467.85 g/mol
LogP10.08
Rot. Bonds26

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

3-(4-docosoxybutyl)-2H-1,3-thiazole (PubChem CID 57055342) has the molecular formula C29H57NOS and a molecular weight of 467.85 g/mol. Its IUPAC name is 3-(4-docosoxybutyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(4-docosoxybutyl)-2H-1,3-thiazole
PubChem CID57055342
Molecular FormulaC29H57NOS
Molecular Weight467.85 g/mol
Exact Mass467.42
IUPAC Name3-(4-docosoxybutyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1
InChIInChI=1S/C29H57NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-31-27-23-21-24-30-25-28-32-29-30/h25,28H,2-24,26-27,29H2,1H3
InChIKeyJJUHJPSEQPAONG-UHFFFAOYSA-N
XLogP10.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-docosoxybutyl)-2H-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-octadecoxybutyl)-2H-1,3-thiazole
CID 57069523
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-docosoxybutyl)-2H-1,3-thiazole?
The IUPAC name of 3-(4-docosoxybutyl)-2H-1,3-thiazole (CID 57055342) is 3-(4-docosoxybutyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(4-docosoxybutyl)-2H-1,3-thiazole?
The canonical SMILES for 3-(4-docosoxybutyl)-2H-1,3-thiazole is CCCCCCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1.
What is the InChIKey of 3-(4-docosoxybutyl)-2H-1,3-thiazole?
The InChIKey is JJUHJPSEQPAONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-31-27-23-21-24-30-25-28-32-29-30/h25,28H,2-24,26-27,29H2,1H3.
What are the key properties of 3-(4-docosoxybutyl)-2H-1,3-thiazole?
3-(4-docosoxybutyl)-2H-1,3-thiazole has a molecular weight of 467.85 g/mol, XLogP of 10.08, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-docosoxybutyl)-2H-1,3-thiazole is sourced from PubChem (CID 57055342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).