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

C17H22N2O3S — CID 42232157

IUPAC2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC[NH+](CC)CCOc1ccccc1-c1nc(CC(=O)[O-])cs1
InChIInChI=1S/C17H22N2O3S/c1-3-19(4-2)9-10-22-15-8-6-5-7-14(15)17-18-13(12-23-17)11-16(20)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyOUEXYKYLVLDLAL-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.41
Rot. Bonds9

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

2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 42232157) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID42232157
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC[NH+](CC)CCOc1ccccc1-c1nc(CC(=O)[O-])cs1
InChIInChI=1S/C17H22N2O3S/c1-3-19(4-2)9-10-22-15-8-6-5-7-14(15)17-18-13(12-23-17)11-16(20)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyOUEXYKYLVLDLAL-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-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42302082
2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988385
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159760
2-[2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745513
2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159604
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methylbutan-2-yl)acetamide
CID 43039088
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55900515
ethyl 3-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485086
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 18137419
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16590476

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate (CID 42232157) is 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate is CC[NH+](CC)CCOc1ccccc1-c1nc(CC(=O)[O-])cs1.
What is the InChIKey of 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is OUEXYKYLVLDLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-19(4-2)9-10-22-15-8-6-5-7-14(15)17-18-13(12-23-17)11-16(20)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate?
2-[2-[2-[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-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 42232157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).