ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate

C22H29NO4S — CID 118712624

IUPACethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OCC)cs2)cc1
InChIInChI=1S/C22H29NO4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)27-15-20(24)21-23-19(16-28-21)22(25)26-4-2/h11-14,16H,3-10,15H2,1-2H3
InChIKeyWHYBXGYIFCBKRM-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.48
Rot. Bonds13

About ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (PubChem CID 118712624) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
PubChem CID118712624
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Nameethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OCC)cs2)cc1
InChIInChI=1S/C22H29NO4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)27-15-20(24)21-23-19(16-28-21)22(25)26-4-2/h11-14,16H,3-10,15H2,1-2H3
InChIKeyWHYBXGYIFCBKRM-UHFFFAOYSA-N
XLogP5.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (CID 118712624) is ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is CCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OCC)cs2)cc1.
What is the InChIKey of ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WHYBXGYIFCBKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)27-15-20(24)21-23-19(16-28-21)22(25)26-4-2/h11-14,16H,3-10,15H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118712624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).