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

C21H21NO5S — CID 20990950

IUPAC2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-c2nc(CC(=O)O)cs2)cc1OCCOc1ccc(C)cc1
InChIInChI=1S/C21H21NO5S/c1-14-3-6-17(7-4-14)26-9-10-27-19-11-15(5-8-18(19)25-2)21-22-16(13-28-21)12-20(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyAGSIDGMMZYSSKL-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.21
Rot. Bonds9

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

2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 20990950) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID20990950
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-c2nc(CC(=O)O)cs2)cc1OCCOc1ccc(C)cc1
InChIInChI=1S/C21H21NO5S/c1-14-3-6-17(7-4-14)26-9-10-27-19-11-15(5-8-18(19)25-2)21-22-16(13-28-21)12-20(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyAGSIDGMMZYSSKL-UHFFFAOYSA-N
XLogP4.21
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050
2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991049
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55799785
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
2-[2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990309
N-[2-(4-chlorophenoxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 55332279
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
2-(3,4-dimethoxyphenyl)-4-[(5-methyl-2-pyridinyl)oxymethyl]-1,3-thiazole
CID 75464211

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 20990950) is 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is COc1ccc(-c2nc(CC(=O)O)cs2)cc1OCCOc1ccc(C)cc1.
What is the InChIKey of 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AGSIDGMMZYSSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-3-6-17(7-4-14)26-9-10-27-19-11-15(5-8-18(19)25-2)21-22-16(13-28-21)12-20(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20990950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).