4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid

C21H21NO5S — CID 20984956

IUPAC4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(OCCOc3cccc(OC)c3)cc2)sc1C(=O)O
InChIInChI=1S/C21H21NO5S/c1-3-18-19(21(23)24)28-20(22-18)14-7-9-15(10-8-14)26-11-12-27-17-6-4-5-16(13-17)25-2/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyLPYXOBCDAAZGFU-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.54
Rot. Bonds9

About 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 20984956) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID20984956
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(OCCOc3cccc(OC)c3)cc2)sc1C(=O)O
InChIInChI=1S/C21H21NO5S/c1-3-18-19(21(23)24)28-20(22-18)14-7-9-15(10-8-14)26-11-12-27-17-6-4-5-16(13-17)25-2/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyLPYXOBCDAAZGFU-UHFFFAOYSA-N
XLogP4.54
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
4-ethyl-2-[4-methoxy-2-(2-phenoxyethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683211
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507
4-ethyl-2-[3-methoxy-2-(2-phenoxyethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20985225
2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22684855
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863
4-ethyl-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 104838429
4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20993157
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid (CID 20984956) is 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(OCCOc3cccc(OC)c3)cc2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LPYXOBCDAAZGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-18-19(21(23)24)28-20(22-18)14-7-9-15(10-8-14)26-11-12-27-17-6-4-5-16(13-17)25-2/h4-10,13H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20984956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).