2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C22H23NO4S — CID 22682580

IUPAC2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(OCCOc2cccc(-c3nc(C(=O)O)cs3)c2)cc1
InChIInChI=1S/C22H23NO4S/c1-22(2,3)16-7-9-17(10-8-16)26-11-12-27-18-6-4-5-15(13-18)20-23-19(14-28-20)21(24)25/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)
InChIKeyIFTDOYJDYYDDLO-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.26
Rot. Bonds7

About 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22682580) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID22682580
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(OCCOc2cccc(-c3nc(C(=O)O)cs3)c2)cc1
InChIInChI=1S/C22H23NO4S/c1-22(2,3)16-7-9-17(10-8-16)26-11-12-27-18-6-4-5-15(13-18)20-23-19(14-28-20)21(24)25/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)
InChIKeyIFTDOYJDYYDDLO-UHFFFAOYSA-N
XLogP5.26
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.26
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-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686982
2-[3-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686120
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39158618
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682280
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355
2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992743

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 22682580) is 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)c1ccc(OCCOc2cccc(-c3nc(C(=O)O)cs3)c2)cc1.
What is the InChIKey of 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IFTDOYJDYYDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-22(2,3)16-7-9-17(10-8-16)26-11-12-27-18-6-4-5-15(13-18)20-23-19(14-28-20)21(24)25/h4-10,13-14H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22682580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).