2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C21H21NO4S — CID 20993409

IUPAC2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1cc(-c2nc(CC)c(C(=O)O)s2)ccc1OCc1ccccc1
InChIInChI=1S/C21H21NO4S/c1-3-16-19(21(23)24)27-20(22-16)15-10-11-17(18(12-15)25-4-2)26-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyUWUUMASORYUAFW-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.05
Rot. Bonds8

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20993409) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID20993409
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1cc(-c2nc(CC)c(C(=O)O)s2)ccc1OCc1ccccc1
InChIInChI=1S/C21H21NO4S/c1-3-16-19(21(23)24)27-20(22-16)15-10-11-17(18(12-15)25-4-2)26-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyUWUUMASORYUAFW-UHFFFAOYSA-N
XLogP5.05
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990403
4-ethyl-2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987877
2-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22687303
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20993157
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 20993409) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCOc1cc(-c2nc(CC)c(C(=O)O)s2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UWUUMASORYUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-3-16-19(21(23)24)27-20(22-16)15-10-11-17(18(12-15)25-4-2)26-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20993409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).