ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate

C22H39NO3S — CID 67114340

IUPACethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCCCCCCCCCCCCO)n1
InChIInChI=1S/C22H39NO3S/c1-2-26-22(25)20-19-27-21(23-20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24/h19,24H,2-18H2,1H3
InChIKeyKEMUOVJSPVDASU-UHFFFAOYSA-N
MW397.63 g/mol
LogP6.32
Rot. Bonds18

About ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate

ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate (PubChem CID 67114340) has the molecular formula C22H39NO3S and a molecular weight of 397.63 g/mol. Its IUPAC name is ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
PubChem CID67114340
Molecular FormulaC22H39NO3S
Molecular Weight397.63 g/mol
Exact Mass397.27
IUPAC Nameethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCCCCCCCCCCCCO)n1
InChIInChI=1S/C22H39NO3S/c1-2-26-22(25)20-19-27-21(23-20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24/h19,24H,2-18H2,1H3
InChIKeyKEMUOVJSPVDASU-UHFFFAOYSA-N
XLogP6.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate
CID 177386754
ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
CID 160884615
4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
CID 82102945
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
CID 10594849
5-(4-bromo-1,3-thiazol-2-yl)pentan-1-ol
CID 86191561
2-ethoxyethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66378778
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate (CID 67114340) is ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCCCCCCCCCCCCCCCO)n1.
What is the InChIKey of ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate?
The InChIKey is KEMUOVJSPVDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3S/c1-2-26-22(25)20-19-27-21(23-20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24/h19,24H,2-18H2,1H3.
What are the key properties of ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate has a molecular weight of 397.63 g/mol, XLogP of 6.32, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67114340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).