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

C21H21NO5S — CID 20991049

IUPAC2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-c2nc(CC(=O)O)cs2)c(OCCOc2ccc(C)cc2)c1
InChIInChI=1S/C21H21NO5S/c1-14-3-5-16(6-4-14)26-9-10-27-19-12-17(25-2)7-8-18(19)21-22-15(13-28-21)11-20(23)24/h3-8,12-13H,9-11H2,1-2H3,(H,23,24)
InChIKeyRLGPAHDOWFJUFH-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.21
Rot. Bonds9

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

2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 20991049) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID20991049
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-c2nc(CC(=O)O)cs2)c(OCCOc2ccc(C)cc2)c1
InChIInChI=1S/C21H21NO5S/c1-14-3-5-16(6-4-14)26-9-10-27-19-12-17(25-2)7-8-18(19)21-22-15(13-28-21)11-20(23)24/h3-8,12-13H,9-11H2,1-2H3,(H,23,24)
InChIKeyRLGPAHDOWFJUFH-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-[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-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189
2-[2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991322
2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050
2-[2-(2-ethoxy-4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 20987349
2-[2-(2-fluoro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 62308557
2-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 43322559
2-[4-methoxy-2-(2-phenylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987236
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55662555

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 20991049) is 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is COc1ccc(-c2nc(CC(=O)O)cs2)c(OCCOc2ccc(C)cc2)c1.
What is the InChIKey of 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RLGPAHDOWFJUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-3-5-16(6-4-14)26-9-10-27-19-12-17(25-2)7-8-18(19)21-22-15(13-28-21)11-20(23)24/h3-8,12-13H,9-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-methoxy-2-[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-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20991049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).