[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C15H15NO3S — CID 39967446

IUPAC[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)[C@@H](C)OC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C15H15NO3S/c1-9-4-6-12(7-5-9)14-16-13(8-20-14)15(18)19-11(3)10(2)17/h4-8,11H,1-3H3/t11-/m1/s1
InChIKeyTZAIFHRVELOBRE-LLVKDONJSA-N
MW289.36 g/mol
LogP3.25
Rot. Bonds4

About [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 39967446) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID39967446
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)[C@@H](C)OC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C15H15NO3S/c1-9-4-6-12(7-5-9)14-16-13(8-20-14)15(18)19-11(3)10(2)17/h4-8,11H,1-3H3/t11-/m1/s1
InChIKeyTZAIFHRVELOBRE-LLVKDONJSA-N
XLogP3.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736678
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46826981
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736687
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991954
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55392818
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 39967446) is [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is CC(=O)[C@@H](C)OC(=O)c1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is TZAIFHRVELOBRE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-9-4-6-12(7-5-9)14-16-13(8-20-14)15(18)19-11(3)10(2)17/h4-8,11H,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 39967446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).