2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid

C21H21NO5S — CID 20991099

IUPAC2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(-c2nc(C(=O)O)cs2)ccc1OCCOc1cccc(C)c1C
InChIInChI=1S/C21H21NO5S/c1-13-5-4-6-17(14(13)2)26-9-10-27-18-8-7-15(11-19(18)25-3)20-22-16(12-28-20)21(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
InChIKeyQMUIXIXTQIXUTI-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.59
Rot. Bonds8

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

2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 20991099) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID20991099
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(-c2nc(C(=O)O)cs2)ccc1OCCOc1cccc(C)c1C
InChIInChI=1S/C21H21NO5S/c1-13-5-4-6-17(14(13)2)26-9-10-27-18-8-7-15(11-19(18)25-3)20-22-16(12-28-20)21(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
InChIKeyQMUIXIXTQIXUTI-UHFFFAOYSA-N
XLogP4.59
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.59
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-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20986632
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
2-[4-[2-(diethylamino)ethoxy]-3-ethoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 22680767
2-(3-methoxy-4-propoxyphenyl)-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46068006
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
2-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686982
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
2-[2-[4-[(2,3-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980523
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20990594
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
2-(3,4-dimethoxyphenyl)-N-(4-phenoxybutyl)-1,3-thiazole-4-carboxamide
CID 24666063
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid (CID 20991099) is 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid is COc1cc(-c2nc(C(=O)O)cs2)ccc1OCCOc1cccc(C)c1C.
What is the InChIKey of 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QMUIXIXTQIXUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13-5-4-6-17(14(13)2)26-9-10-27-18-8-7-15(11-19(18)25-3)20-22-16(12-28-20)21(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20991099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).