pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate

C19H18N2O3S — CID 166205252

IUPACpyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCCOc1ccc(-c2nc(C(=O)OCc3cccnc3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-2-10-23-16-7-5-15(6-8-16)18-21-17(13-25-18)19(22)24-12-14-4-3-9-20-11-14/h3-9,11,13H,2,10,12H2,1H3
InChIKeyZJDHWQUSHFNWHY-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.35
Rot. Bonds7

About pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate

pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 166205252) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID166205252
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namepyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCCCOc1ccc(-c2nc(C(=O)OCc3cccnc3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-2-10-23-16-7-5-15(6-8-16)18-21-17(13-25-18)19(22)24-12-14-4-3-9-20-11-14/h3-9,11,13H,2,10,12H2,1H3
InChIKeyZJDHWQUSHFNWHY-UHFFFAOYSA-N
XLogP4.35
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543420
(5-fluoro-3-pyridinyl)methyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 167973884
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594299
N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 35541680
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
2-phenoxyethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 78815304
2-[4-(2-methylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865899
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55629311
2-thiophen-2-ylethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153483
prop-2-enyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153448
(2-ethoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135787

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate (CID 166205252) is pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate is CCCOc1ccc(-c2nc(C(=O)OCc3cccnc3)cs2)cc1.
What is the InChIKey of pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZJDHWQUSHFNWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-10-23-16-7-5-15(6-8-16)18-21-17(13-25-18)19(22)24-12-14-4-3-9-20-11-14/h3-9,11,13H,2,10,12H2,1H3.
What are the key properties of pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate?
pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-(4-propoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166205252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).