[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate

C23H20N2O3S — CID 166357007

IUPAC[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate
SMILESCCOc1ccc(-c2nc(COC(=O)Cc3ccc4cnccc4c3)cs2)cc1
InChIInChI=1S/C23H20N2O3S/c1-2-27-21-7-5-17(6-8-21)23-25-20(15-29-23)14-28-22(26)12-16-3-4-19-13-24-10-9-18(19)11-16/h3-11,13,15H,2,12,14H2,1H3
InChIKeyZZCRQRMNSAOILJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.04
Rot. Bonds7

About [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate

[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate (PubChem CID 166357007) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate
PubChem CID166357007
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate
SMILESCCOc1ccc(-c2nc(COC(=O)Cc3ccc4cnccc4c3)cs2)cc1
InChIInChI=1S/C23H20N2O3S/c1-2-27-21-7-5-17(6-8-21)23-25-20(15-29-23)14-28-22(26)12-16-3-4-19-13-24-10-9-18(19)11-16/h3-11,13,15H,2,12,14H2,1H3
InChIKeyZZCRQRMNSAOILJ-UHFFFAOYSA-N
XLogP5.04
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-isoquinolin-6-ylacetate
CID 53408596
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527252
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884944
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 46559526
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919041
5-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159789278
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
N-(1-aminopropan-2-yl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584095
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609834
N-(3-acetamidophenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46584283
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119571076

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate?
The IUPAC name of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate (CID 166357007) is [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate?
The canonical SMILES for [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate is CCOc1ccc(-c2nc(COC(=O)Cc3ccc4cnccc4c3)cs2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate?
The InChIKey is ZZCRQRMNSAOILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-2-27-21-7-5-17(6-8-21)23-25-20(15-29-23)14-28-22(26)12-16-3-4-19-13-24-10-9-18(19)11-16/h3-11,13,15H,2,12,14H2,1H3.
What are the key properties of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate?
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate has a molecular weight of 404.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-isoquinolin-6-ylacetate is sourced from PubChem (CID 166357007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).