ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate

C23H31NO4S — CID 118599472

IUPACethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
SMILESCCCCCCCCc1ccc(OCC(=O)c2nc(CC(=O)OCC)cs2)cc1
InChIInChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-10-18-11-13-20(14-12-18)28-16-21(25)23-24-19(17-29-23)15-22(26)27-4-2/h11-14,17H,3-10,15-16H2,1-2H3
InChIKeyUYNBUEWILWDKCF-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.41
Rot. Bonds14

About ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate (PubChem CID 118599472) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
PubChem CID118599472
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Nameethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
SMILESCCCCCCCCc1ccc(OCC(=O)c2nc(CC(=O)OCC)cs2)cc1
InChIInChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-10-18-11-13-20(14-12-18)28-16-21(25)23-24-19(17-29-23)15-22(26)27-4-2/h11-14,17H,3-10,15-16H2,1-2H3
InChIKeyUYNBUEWILWDKCF-UHFFFAOYSA-N
XLogP5.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-Methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid
CID 9848725
4-Methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazole-5-carboxylic acid
CID 9868629
4-[4-Methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid
CID 54392334
Ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 118712624
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16301880
2-(4-Octylphenoxy)-1-(1,3-thiazol-2-yl)ethanone
CID 77847624
2-[2-(4-Methylphenoxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 4980640
4-[2-[2-[4-(5-Phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid
CID 54580794
(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54585681
Ethyl 2-((4-(1,3-dithiolan-2-yl)phenoxy)methyl)thiazole-4-carboxylate
CID 2743916
4-Thiazoleacetic acid, 2-(2-(3-methoxy-4-(1-methylethoxy)phenyl)ethenyl)-
CID 6447749
4-Thiazoleacetic acid, 2-(2-(4-methoxy-3-(1-methylethoxy)phenyl)ethenyl)-
CID 6447750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate (CID 118599472) is ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate is CCCCCCCCc1ccc(OCC(=O)c2nc(CC(=O)OCC)cs2)cc1.
What is the InChIKey of ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is UYNBUEWILWDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-10-18-11-13-20(14-12-18)28-16-21(25)23-24-19(17-29-23)15-22(26)27-4-2/h11-14,17H,3-10,15-16H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 417.57 g/mol, XLogP of 5.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-octylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 118599472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).