2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate

C17H22N2O3S — CID 42302082

IUPAC2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC[NH+](CC)CCOc1cccc(-c2nc(CC(=O)[O-])cs2)c1
InChIInChI=1S/C17H22N2O3S/c1-3-19(4-2)8-9-22-15-7-5-6-13(10-15)17-18-14(12-23-17)11-16(20)21/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,20,21)
InChIKeyJJHMISHMBBVQQK-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.41
Rot. Bonds9

About 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate

2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 42302082) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID42302082
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC[NH+](CC)CCOc1cccc(-c2nc(CC(=O)[O-])cs2)c1
InChIInChI=1S/C17H22N2O3S/c1-3-19(4-2)8-9-22-15-7-5-6-13(10-15)17-18-14(12-23-17)11-16(20)21/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,20,21)
InChIKeyJJHMISHMBBVQQK-UHFFFAOYSA-N
XLogP0.41
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159760
[2-(3-propoxyphenyl)-1,3-thiazol-4-yl]methanamine
CID 55078974
2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987102
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole
CID 82516061
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
3-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]propan-1-ol
CID 94275533
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745420
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate (CID 42302082) is 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate is CC[NH+](CC)CCOc1cccc(-c2nc(CC(=O)[O-])cs2)c1.
What is the InChIKey of 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is JJHMISHMBBVQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-19(4-2)8-9-22-15-7-5-6-13(10-15)17-18-14(12-23-17)11-16(20)21/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 334.44 g/mol, XLogP of 0.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 42302082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).