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

C16H18N2O4S — CID 119244752

IUPAC2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1ccc(CCC(=O)NCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C16H18N2O4S/c1-2-22-12-6-3-11(4-7-12)5-8-14(19)17-9-15-18-13(10-23-15)16(20)21/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyKQIVMERKHLEUFS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.49
Rot. Bonds8

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

2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244752) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244752
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1ccc(CCC(=O)NCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C16H18N2O4S/c1-2-22-12-6-3-11(4-7-12)5-8-14(19)17-9-15-18-13(10-23-15)16(20)21/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyKQIVMERKHLEUFS-UHFFFAOYSA-N
XLogP2.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 110746438
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244752) is 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CCOc1ccc(CCC(=O)NCc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KQIVMERKHLEUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-22-12-6-3-11(4-7-12)5-8-14(19)17-9-15-18-13(10-23-15)16(20)21/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).