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

C15H17NO3S — CID 82054905

IUPAC2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(OCCCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H17NO3S/c1-2-11-5-7-12(8-6-11)19-9-3-4-14-16-13(10-20-14)15(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)
InChIKeyPTWPNCNJNMPKLY-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.42
Rot. Bonds7

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

2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82054905) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82054905
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(OCCCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H17NO3S/c1-2-11-5-7-12(8-6-11)19-9-3-4-14-16-13(10-20-14)15(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)
InChIKeyPTWPNCNJNMPKLY-UHFFFAOYSA-N
XLogP3.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.42
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-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
CID 82516503
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 94760687
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
CID 94760699
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 94760695
2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244752
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 82054905) is 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is CCc1ccc(OCCCc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PTWPNCNJNMPKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-11-5-7-12(8-6-11)19-9-3-4-14-16-13(10-20-14)15(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82054905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).