2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C21H21NO4S — CID 22685107

IUPAC2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(OCCOc2ccccc2-c2nc(C)c(C(=O)O)s2)c1C
InChIInChI=1S/C21H21NO4S/c1-13-7-6-10-17(14(13)2)25-11-12-26-18-9-5-4-8-16(18)20-22-15(3)19(27-20)21(23)24/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyWIMIEPXMAYBUFE-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.89
Rot. Bonds7

About 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22685107) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID22685107
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(OCCOc2ccccc2-c2nc(C)c(C(=O)O)s2)c1C
InChIInChI=1S/C21H21NO4S/c1-13-7-6-10-17(14(13)2)25-11-12-26-18-9-5-4-8-16(18)20-22-15(3)19(27-20)21(23)24/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyWIMIEPXMAYBUFE-UHFFFAOYSA-N
XLogP4.89
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.89
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

4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22681892
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399
2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20989348
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990915
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427033
4-methyl-2-(2-methylphenyl)-1,3-thiazole-5-carbohydrazide
CID 82425590
2-(4-methoxy-2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 95481168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 22685107) is 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cccc(OCCOc2ccccc2-c2nc(C)c(C(=O)O)s2)c1C.
What is the InChIKey of 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WIMIEPXMAYBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-7-6-10-17(14(13)2)25-11-12-26-18-9-5-4-8-16(18)20-22-15(3)19(27-20)21(23)24/h4-10H,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22685107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).