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

C22H23NO4S — CID 20990403

IUPAC2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1cc(-c2nc(CC)c(C(=O)O)s2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C22H23NO4S/c1-4-17-20(22(24)25)28-21(23-17)16-9-10-18(19(12-16)26-5-2)27-13-15-8-6-7-14(3)11-15/h6-12H,4-5,13H2,1-3H3,(H,24,25)
InChIKeyVGOOQVFLQUUQJS-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.36
Rot. Bonds8

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

2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20990403) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID20990403
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1cc(-c2nc(CC)c(C(=O)O)s2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C22H23NO4S/c1-4-17-20(22(24)25)28-21(23-17)16-9-10-18(19(12-16)26-5-2)27-13-15-8-6-7-14(3)11-15/h6-12H,4-5,13H2,1-3H3,(H,24,25)
InChIKeyVGOOQVFLQUUQJS-UHFFFAOYSA-N
XLogP5.36
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
2-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22687303
4-ethyl-2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987877
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
2-[2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990309
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22684855
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 20990403) is 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCOc1cc(-c2nc(CC)c(C(=O)O)s2)ccc1OCc1cccc(C)c1.
What is the InChIKey of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VGOOQVFLQUUQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-17-20(22(24)25)28-21(23-17)16-9-10-18(19(12-16)26-5-2)27-13-15-8-6-7-14(3)11-15/h6-12H,4-5,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.36, 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-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20990403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).