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

C22H23NO4S — CID 20990507

IUPAC2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(OCCOc3cc(C)ccc3C)cc2)sc1C(=O)O
InChIInChI=1S/C22H23NO4S/c1-4-18-20(22(24)25)28-21(23-18)16-7-9-17(10-8-16)26-11-12-27-19-13-14(2)5-6-15(19)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeySQQGCYWHFHTLJB-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.15
Rot. Bonds8

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

2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20990507) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID20990507
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(OCCOc3cc(C)ccc3C)cc2)sc1C(=O)O
InChIInChI=1S/C22H23NO4S/c1-4-18-20(22(24)25)28-21(23-18)16-7-9-17(10-8-16)26-11-12-27-19-13-14(2)5-6-15(19)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeySQQGCYWHFHTLJB-UHFFFAOYSA-N
XLogP5.15
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990915
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131
2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 94760607
4-ethyl-2-[4-methoxy-2-(2-phenoxyethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683211
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22686061
2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22684855
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 20990507) is 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(OCCOc3cc(C)ccc3C)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SQQGCYWHFHTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-18-20(22(24)25)28-21(23-18)16-7-9-17(10-8-16)26-11-12-27-19-13-14(2)5-6-15(19)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20990507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).