4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid

C17H21NO3S — CID 94760604

IUPAC4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccccc1OCCCc1nc(CC)c(C(=O)O)s1
InChIInChI=1S/C17H21NO3S/c1-3-12-8-5-6-9-14(12)21-11-7-10-15-18-13(4-2)16(22-15)17(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20)
InChIKeyUNXRFKTYGKAKRL-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.98
Rot. Bonds8

About 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 94760604) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
PubChem CID94760604
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccccc1OCCCc1nc(CC)c(C(=O)O)s1
InChIInChI=1S/C17H21NO3S/c1-3-12-8-5-6-9-14(12)21-11-7-10-15-18-13(4-2)16(22-15)17(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20)
InChIKeyUNXRFKTYGKAKRL-UHFFFAOYSA-N
XLogP3.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 94760607
1-[4-ethyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429727
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
1-[4-ethyl-2-[2-(2-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429862
4-butyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227157
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991114
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid (CID 94760604) is 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid is CCc1ccccc1OCCCc1nc(CC)c(C(=O)O)s1.
What is the InChIKey of 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UNXRFKTYGKAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-12-8-5-6-9-14(12)21-11-7-10-15-18-13(4-2)16(22-15)17(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94760604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).