1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol

C24H47NO2S — CID 57097657

IUPAC1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CN1C=CSC1
InChIInChI=1S/C24H47NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25/h18,20,24,26H,2-17,19,21-23H2,1H3
InChIKeyLIYIVALRMURFOF-UHFFFAOYSA-N
MW413.71 g/mol
LogP7.10
Rot. Bonds21

About 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol

1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol (PubChem CID 57097657) has the molecular formula C24H47NO2S and a molecular weight of 413.71 g/mol. Its IUPAC name is 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol
PubChem CID57097657
Molecular FormulaC24H47NO2S
Molecular Weight413.71 g/mol
Exact Mass413.33
IUPAC Name1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CN1C=CSC1
InChIInChI=1S/C24H47NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25/h18,20,24,26H,2-17,19,21-23H2,1H3
InChIKeyLIYIVALRMURFOF-UHFFFAOYSA-N
XLogP7.10
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol?
The IUPAC name of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol (CID 57097657) is 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol.
What is the SMILES notation for 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol?
The canonical SMILES for 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CN1C=CSC1.
What is the InChIKey of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol?
The InChIKey is LIYIVALRMURFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25/h18,20,24,26H,2-17,19,21-23H2,1H3.
What are the key properties of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol?
1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol has a molecular weight of 413.71 g/mol, XLogP of 7.10, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol is sourced from PubChem (CID 57097657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).