ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate

C18H23NO3S — CID 155594268

IUPACethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCOc1ccc(-c2nc(C(=O)OCC)cs2)cc1
InChIInChI=1S/C18H23NO3S/c1-3-5-6-7-12-22-15-10-8-14(9-11-15)17-19-16(13-23-17)18(20)21-4-2/h8-11,13H,3-7,12H2,1-2H3
InChIKeyVCADLNXNCKCMLU-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.95
Rot. Bonds9

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

ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 155594268) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID155594268
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Nameethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCOc1ccc(-c2nc(C(=O)OCC)cs2)cc1
InChIInChI=1S/C18H23NO3S/c1-3-5-6-7-12-22-15-10-8-14(9-11-15)17-19-16(13-23-17)18(20)21-4-2/h8-11,13H,3-7,12H2,1-2H3
InChIKeyVCADLNXNCKCMLU-UHFFFAOYSA-N
XLogP4.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.95
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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Related Compounds

1-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543420
prop-2-enyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153448
prop-2-ynyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153458
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535
thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594299
pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 166205252
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate (CID 155594268) is ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate is CCCCCCOc1ccc(-c2nc(C(=O)OCC)cs2)cc1.
What is the InChIKey of ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is VCADLNXNCKCMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-3-5-6-7-12-22-15-10-8-14(9-11-15)17-19-16(13-23-17)18(20)21-4-2/h8-11,13H,3-7,12H2,1-2H3.
What are the key properties of ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155594268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).