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

C21H27NO4S — CID 76955631

IUPACmethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C21H27NO4S/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)26-14-19(23)20-22-18(15-27-20)21(24)25-2/h10-13,15H,3-9,14H2,1-2H3
InChIKeyOUBSYDDAZYCDGZ-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.09
Rot. Bonds12

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

methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (PubChem CID 76955631) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
PubChem CID76955631
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C21H27NO4S/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)26-14-19(23)20-22-18(15-27-20)21(24)25-2/h10-13,15H,3-9,14H2,1-2H3
InChIKeyOUBSYDDAZYCDGZ-UHFFFAOYSA-N
XLogP5.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.09
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 methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (CID 76955631) is methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is CCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1.
What is the InChIKey of methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OUBSYDDAZYCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)26-14-19(23)20-22-18(15-27-20)21(24)25-2/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 76955631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).