4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid

C21H21NO4S — CID 22685652

IUPAC4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(OC)c2OCc2ccccc2C)sc1C(=O)O
InChIInChI=1S/C21H21NO4S/c1-4-16-19(21(23)24)27-20(22-16)15-10-7-11-17(25-3)18(15)26-12-14-9-6-5-8-13(14)2/h5-11H,4,12H2,1-3H3,(H,23,24)
InChIKeyIRPRRQMEEIAXLN-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.97
Rot. Bonds7

About 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 22685652) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID22685652
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(OC)c2OCc2ccccc2C)sc1C(=O)O
InChIInChI=1S/C21H21NO4S/c1-4-16-19(21(23)24)27-20(22-16)15-10-7-11-17(25-3)18(15)26-12-14-9-6-5-8-13(14)2/h5-11H,4,12H2,1-3H3,(H,23,24)
InChIKeyIRPRRQMEEIAXLN-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987781
2-(2-ethoxy-3-methoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20991959
4-ethyl-2-[3-methoxy-2-(2-phenoxyethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20985225
4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991114
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990915
2-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988566
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
1-[4-ethyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 82428234
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863
4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
4-ethyl-2-[4-methoxy-2-(2-phenoxyethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683211

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid (CID 22685652) is 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cccc(OC)c2OCc2ccccc2C)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IRPRRQMEEIAXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-16-19(21(23)24)27-20(22-16)15-10-7-11-17(25-3)18(15)26-12-14-9-6-5-8-13(14)2/h5-11H,4,12H2,1-3H3,(H,23,24).
What are the key properties of 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22685652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).