2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C16H18N2O4S — CID 119245210

IUPAC2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C)c(OCCC(=O)NCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C16H18N2O4S/c1-10-3-4-11(2)13(7-10)22-6-5-14(19)17-8-15-18-12(9-23-15)16(20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyMLRHOKBRTKTEBP-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.54
Rot. Bonds7

About 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245210) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245210
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C)c(OCCC(=O)NCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C16H18N2O4S/c1-10-3-4-11(2)13(7-10)22-6-5-14(19)17-8-15-18-12(9-23-15)16(20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyMLRHOKBRTKTEBP-UHFFFAOYSA-N
XLogP2.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
3-(2,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 8880667
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
1-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82302284
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245210) is 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(C)c(OCCC(=O)NCc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MLRHOKBRTKTEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10-3-4-11(2)13(7-10)22-6-5-14(19)17-8-15-18-12(9-23-15)16(20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).