2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid

C22H17NO4S — CID 22687267

IUPAC2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2c(OCCOc3ccccc3)ccc3ccccc23)n1
InChIInChI=1S/C22H17NO4S/c24-22(25)18-14-28-21(23-18)20-17-9-5-4-6-15(17)10-11-19(20)27-13-12-26-16-7-2-1-3-8-16/h1-11,14H,12-13H2,(H,24,25)
InChIKeyRMWKSRNKSFFODY-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.12
Rot. Bonds7

About 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid

2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22687267) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID22687267
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2c(OCCOc3ccccc3)ccc3ccccc23)n1
InChIInChI=1S/C22H17NO4S/c24-22(25)18-14-28-21(23-18)20-17-9-5-4-6-15(17)10-11-19(20)27-13-12-26-16-7-2-1-3-8-16/h1-11,14H,12-13H2,(H,24,25)
InChIKeyRMWKSRNKSFFODY-UHFFFAOYSA-N
XLogP5.12
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
CID 20984101
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355
2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992743
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-[2-[2-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 20984124
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 94760695
2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682580
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984485
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686982
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
5-(2-phenoxyethoxy)pyridine-2-carboxylic acid
CID 79794959

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid (CID 22687267) is 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2c(OCCOc3ccccc3)ccc3ccccc23)n1.
What is the InChIKey of 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RMWKSRNKSFFODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-22(25)18-14-28-21(23-18)20-17-9-5-4-6-15(17)10-11-19(20)27-13-12-26-16-7-2-1-3-8-16/h1-11,14H,12-13H2,(H,24,25).
What are the key properties of 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenoxyethoxy)naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22687267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).