2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C21H21NO4S — CID 20992743

IUPAC2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1ccccc1OCCOc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H21NO4S/c1-14(2)17-5-3-4-6-19(17)26-12-11-25-16-9-7-15(8-10-16)20-22-18(13-27-20)21(23)24/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)
InChIKeyUWJBMDZRMWOHJK-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.09
Rot. Bonds8

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

2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 20992743) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID20992743
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1ccccc1OCCOc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H21NO4S/c1-14(2)17-5-3-4-6-19(17)26-12-11-25-16-9-7-15(8-10-16)20-22-18(13-27-20)21(23)24/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)
InChIKeyUWJBMDZRMWOHJK-UHFFFAOYSA-N
XLogP5.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.09
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-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682280
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984485
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
2-phenoxyethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 78815304
2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
CID 22687267
2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682580
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 20992743) is 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is CC(C)c1ccccc1OCCOc1ccc(-c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UWJBMDZRMWOHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14(2)17-5-3-4-6-19(17)26-12-11-25-16-9-7-15(8-10-16)20-22-18(13-27-20)21(23)24/h3-10,13-14H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 5.09, 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-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20992743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).