2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H16N2O3S — CID 39163885

IUPAC2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCC(=O)Nc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C15H16N2O3S/c1-3-4-12(18)17-11-7-5-10(6-8-11)14-16-9(2)13(21-14)15(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHJUAGVYYWJRHQO-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.56
Rot. Bonds5

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

2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39163885) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39163885
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCC(=O)Nc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C15H16N2O3S/c1-3-4-12(18)17-11-7-5-10(6-8-11)14-16-9(2)13(21-14)15(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHJUAGVYYWJRHQO-UHFFFAOYSA-N
XLogP3.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39163887
2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163891
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
2-(4-ethylphenyl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 27674605
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39163885) is 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCC(=O)Nc1ccc(-c2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HJUAGVYYWJRHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-4-12(18)17-11-7-5-10(6-8-11)14-16-9(2)13(21-14)15(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39163885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).