2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C17H20N2O5S — CID 119245291

IUPAC2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1ccc(OCCCC(=O)NCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O5S/c1-2-23-12-5-7-13(8-6-12)24-9-3-4-15(20)18-10-16-19-14(11-25-16)17(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyBUJJUDWDXUCBPT-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.72
Rot. Bonds10

About 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245291) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245291
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1ccc(OCCCC(=O)NCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O5S/c1-2-23-12-5-7-13(8-6-12)24-9-3-4-15(20)18-10-16-19-14(11-25-16)17(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyBUJJUDWDXUCBPT-UHFFFAOYSA-N
XLogP2.72
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244752
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245284
2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245210
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
4-(4-ethoxyphenoxy)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]butanamide
CID 8940627
2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 110746438
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245291) is 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CCOc1ccc(OCCCC(=O)NCc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BUJJUDWDXUCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-2-23-12-5-7-13(8-6-12)24-9-3-4-15(20)18-10-16-19-14(11-25-16)17(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).