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

C16H20N2O2S — CID 39159760

IUPAC2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC[NH+](CC)Cc1ccc(-c2nc(CC(=O)[O-])cs2)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-18(4-2)10-12-5-7-13(8-6-12)16-17-14(11-21-16)9-15(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyCBYUYMQAMKWQGH-UHFFFAOYSA-N
MW304.42 g/mol
LogP0.53
Rot. Bonds7

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

2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 39159760) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID39159760
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC[NH+](CC)Cc1ccc(-c2nc(CC(=O)[O-])cs2)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-18(4-2)10-12-5-7-13(8-6-12)16-17-14(11-21-16)9-15(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyCBYUYMQAMKWQGH-UHFFFAOYSA-N
XLogP0.53
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159726
2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42302082
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
2-[2-[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745299
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
1-(3,5-dimethylpiperidin-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112772042
2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159604
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615
2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120948693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate (CID 39159760) is 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate is CC[NH+](CC)Cc1ccc(-c2nc(CC(=O)[O-])cs2)cc1.
What is the InChIKey of 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is CBYUYMQAMKWQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-18(4-2)10-12-5-7-13(8-6-12)16-17-14(11-21-16)9-15(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 304.42 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 39159760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).