2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid

C21H21NO4S — CID 20987102

IUPAC2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cccc(C)c1OCCOc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C21H21NO4S/c1-14-5-3-6-15(2)20(14)26-10-9-25-18-8-4-7-16(11-18)21-22-17(13-27-21)12-19(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyPBJZHIFZXPYOBC-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.51
Rot. Bonds8

About 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 20987102) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID20987102
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cccc(C)c1OCCOc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C21H21NO4S/c1-14-5-3-6-15(2)20(14)26-10-9-25-18-8-4-7-16(11-18)21-22-17(13-27-21)12-19(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyPBJZHIFZXPYOBC-UHFFFAOYSA-N
XLogP4.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
2-[2-[4-(2,3-dimethylphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22688069
2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42302082
2-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686982
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
[2-(3-propoxyphenyl)-1,3-thiazol-4-yl]methanamine
CID 55078974
2-[2-[4-[(2,3-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980523
2-[2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991322
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 20987102) is 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is Cc1cccc(C)c1OCCOc1cccc(-c2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PBJZHIFZXPYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14-5-3-6-15(2)20(14)26-10-9-25-18-8-4-7-16(11-18)21-22-17(13-27-21)12-19(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 383.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20987102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).