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

C22H21NO4S — CID 22680899

IUPAC2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=CCc1ccccc1OCCOc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C22H21NO4S/c1-2-5-16-6-3-4-7-20(16)27-13-12-26-19-10-8-17(9-11-19)22-23-18(15-28-22)14-21(24)25/h2-4,6-11,15H,1,5,12-14H2,(H,24,25)
InChIKeyACSGWJYJNIVZIM-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.62
Rot. Bonds10

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

2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 22680899) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID22680899
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESC=CCc1ccccc1OCCOc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C22H21NO4S/c1-2-5-16-6-3-4-7-20(16)27-13-12-26-19-10-8-17(9-11-19)22-23-18(15-28-22)14-21(24)25/h2-4,6-11,15H,1,5,12-14H2,(H,24,25)
InChIKeyACSGWJYJNIVZIM-UHFFFAOYSA-N
XLogP4.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
2-[2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884558
2-[4-(2-prop-2-enylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22681836
2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
2-[2-[4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20992073
2-[2-[2-(4-phenylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 4980882
3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22679956
2-[2-[4-[(2-chlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980528
2-[2-[4-(2,3-dimethylphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22688069

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 22680899) is 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is C=CCc1ccccc1OCCOc1ccc(-c2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ACSGWJYJNIVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-5-16-6-3-4-7-20(16)27-13-12-26-19-10-8-17(9-11-19)22-23-18(15-28-22)14-21(24)25/h2-4,6-11,15H,1,5,12-14H2,(H,24,25).
What are the key properties of 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 22680899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).