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

C15H16N2O3S — CID 66380847

IUPAC2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CCC(=O)NCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)6-7-13(18)16-8-14-17-12(9-21-14)15(19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyGTMSNGJHWGXNET-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.40
Rot. Bonds6

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

2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380847) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380847
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CCC(=O)NCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)6-7-13(18)16-8-14-17-12(9-21-14)15(19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyGTMSNGJHWGXNET-UHFFFAOYSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244752
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]-3-(4-methylphenyl)propanamide
CID 110357243
2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245210
3-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 29278184
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380847) is 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(CCC(=O)NCc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GTMSNGJHWGXNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)6-7-13(18)16-8-14-17-12(9-21-14)15(19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).