thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate

C17H15NO3S2 — CID 155594299

IUPACthiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(-c2nc(C(=O)OCc3ccsc3)cs2)cc1
InChIInChI=1S/C17H15NO3S2/c1-2-20-14-5-3-13(4-6-14)16-18-15(11-23-16)17(19)21-9-12-7-8-22-10-12/h3-8,10-11H,2,9H2,1H3
InChIKeyFSKDXFLFFDDMJL-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.63
Rot. Bonds6

About thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate

thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 155594299) has the molecular formula C17H15NO3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID155594299
Molecular FormulaC17H15NO3S2
Molecular Weight345.45 g/mol
Exact Mass345.05
IUPAC Namethiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(-c2nc(C(=O)OCc3ccsc3)cs2)cc1
InChIInChI=1S/C17H15NO3S2/c1-2-20-14-5-3-13(4-6-14)16-18-15(11-23-16)17(19)21-9-12-7-8-22-10-12/h3-8,10-11H,2,9H2,1H3
InChIKeyFSKDXFLFFDDMJL-UHFFFAOYSA-N
XLogP4.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

prop-2-enyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153448
(5-fluoro-3-pyridinyl)methyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 167973884
prop-2-ynyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153458
2-thiophen-2-ylethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153483
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640740
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824580
(2-ethoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135787
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 166205252
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 155594299) is thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate is CCOc1ccc(-c2nc(C(=O)OCc3ccsc3)cs2)cc1.
What is the InChIKey of thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FSKDXFLFFDDMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c1-2-20-14-5-3-13(4-6-14)16-18-15(11-23-16)17(19)21-9-12-7-8-22-10-12/h3-8,10-11H,2,9H2,1H3.
What are the key properties of thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate?
thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 345.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155594299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).