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

C23H19NO3S — CID 20987863

IUPAC4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(OCc3cccc4ccccc34)c2)sc1C(=O)O
InChIInChI=1S/C23H19NO3S/c1-2-20-21(23(25)26)28-22(24-20)16-9-6-11-18(13-16)27-14-17-10-5-8-15-7-3-4-12-19(15)17/h3-13H,2,14H2,1H3,(H,25,26)
InChIKeyWGCDTSIJUKUAED-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.80
Rot. Bonds6

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

4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 20987863) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID20987863
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(OCc3cccc4ccccc34)c2)sc1C(=O)O
InChIInChI=1S/C23H19NO3S/c1-2-20-21(23(25)26)28-22(24-20)16-9-6-11-18(13-16)27-14-17-10-5-8-15-7-3-4-12-19(15)17/h3-13H,2,14H2,1H3,(H,25,26)
InChIKeyWGCDTSIJUKUAED-UHFFFAOYSA-N
XLogP5.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20993157
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
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
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
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
4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22685652
4-ethyl-2-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987781

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 20987863) is 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cccc(OCc3cccc4ccccc34)c2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WGCDTSIJUKUAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-2-20-21(23(25)26)28-22(24-20)16-9-6-11-18(13-16)27-14-17-10-5-8-15-7-3-4-12-19(15)17/h3-13H,2,14H2,1H3,(H,25,26).
What are the key properties of 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20987863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).