[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate

C24H45NO3S — CID 57049137

IUPAC[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC(C)=O
InChIInChI=1S/C24H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-21-24(28-23(2)26)20-25-17-19-29-22-25/h17,19,24H,3-16,18,20-22H2,1-2H3
InChIKeyPOYLPMAOLSVKHW-UHFFFAOYSA-N
MW427.70 g/mol
LogP6.89
Rot. Bonds20

About [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate

[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate (PubChem CID 57049137) has the molecular formula C24H45NO3S and a molecular weight of 427.70 g/mol. Its IUPAC name is [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate
PubChem CID57049137
Molecular FormulaC24H45NO3S
Molecular Weight427.70 g/mol
Exact Mass427.31
IUPAC Name[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC(C)=O
InChIInChI=1S/C24H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-21-24(28-23(2)26)20-25-17-19-29-22-25/h17,19,24H,3-16,18,20-22H2,1-2H3
InChIKeyPOYLPMAOLSVKHW-UHFFFAOYSA-N
XLogP6.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate?
The IUPAC name of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate (CID 57049137) is [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate.
What is the SMILES notation for [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate?
The canonical SMILES for [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate is CCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC(C)=O.
What is the InChIKey of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate?
The InChIKey is POYLPMAOLSVKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-21-24(28-23(2)26)20-25-17-19-29-22-25/h17,19,24H,3-16,18,20-22H2,1-2H3.
What are the key properties of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate?
[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate has a molecular weight of 427.70 g/mol, XLogP of 6.89, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate is sourced from PubChem (CID 57049137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).