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

C21H21NO4S — CID 20987002

IUPAC2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OCCOc2ccc(-c3nc(CC(=O)O)cs3)cc2)cc1C
InChIInChI=1S/C21H21NO4S/c1-14-3-6-19(11-15(14)2)26-10-9-25-18-7-4-16(5-8-18)21-22-17(13-27-21)12-20(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyIZAYTXNNGHVUFC-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.51
Rot. Bonds8

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

2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 20987002) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID20987002
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(OCCOc2ccc(-c3nc(CC(=O)O)cs3)cc2)cc1C
InChIInChI=1S/C21H21NO4S/c1-14-3-6-19(11-15(14)2)26-10-9-25-18-7-4-16(5-8-18)21-22-17(13-27-21)12-20(23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyIZAYTXNNGHVUFC-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'}

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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-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-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987102
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991049
2-[2-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22680899
2-[2-[4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20992073
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
2-[2-[4-(2,3-dimethylphenoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22688069
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 20987002) is 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(OCCOc2ccc(-c3nc(CC(=O)O)cs3)cc2)cc1C.
What is the InChIKey of 2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is IZAYTXNNGHVUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14-3-6-19(11-15(14)2)26-10-9-25-18-7-4-16(5-8-18)21-22-17(13-27-21)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-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-[2-(3,4-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-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20987002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).