2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate

C11H18N2O2S — CID 39161212

IUPAC2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC[NH+](CC)CCc1nc(C)c(C(=O)[O-])s1
InChIInChI=1S/C11H18N2O2S/c1-4-13(5-2)7-6-9-12-8(3)10(16-9)11(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyJEXLRFYMBQUWSH-UHFFFAOYSA-N
MW242.34 g/mol
LogP-0.72
Rot. Bonds6

About 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate

2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39161212) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39161212
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC[NH+](CC)CCc1nc(C)c(C(=O)[O-])s1
InChIInChI=1S/C11H18N2O2S/c1-4-13(5-2)7-6-9-12-8(3)10(16-9)11(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyJEXLRFYMBQUWSH-UHFFFAOYSA-N
XLogP-0.72
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[ethyl(2-hydroxyethyl)azaniumyl]methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 39160862
2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 39160832
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
2-[2-(dipropylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161161
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745548
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
N-(4-bromophenyl)sulfonyl-4-methyl-2-propyl-1,3-thiazole-5-carboxamide
CID 55823968
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
4-methyl-N-[3-(methylamino)propyl]-2-propyl-1,3-thiazole-5-carboxamide
CID 119431660
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9154388
2-methyl-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119199794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 39161212) is 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate is CC[NH+](CC)CCc1nc(C)c(C(=O)[O-])s1.
What is the InChIKey of 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JEXLRFYMBQUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-13(5-2)7-6-9-12-8(3)10(16-9)11(14)15/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 242.34 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylazaniumyl)ethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39161212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).