ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate

C15H15NO3S — CID 8024886

IUPACethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C15H15NO3S/c1-3-19-15(18)12(14-16-10(2)9-20-14)13(17)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3/t12-/m1/s1
InChIKeySSJFFLXIDWJZGM-GFCCVEGCSA-N
MW289.36 g/mol
LogP2.98
Rot. Bonds5

About ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate

ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate (PubChem CID 8024886) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
PubChem CID8024886
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Nameethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C15H15NO3S/c1-3-19-15(18)12(14-16-10(2)9-20-14)13(17)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3/t12-/m1/s1
InChIKeySSJFFLXIDWJZGM-GFCCVEGCSA-N
XLogP2.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-phenylacetate
CID 104579188
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
ethyl (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 98286303
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 42950977
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-(3-methoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 104770658
methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate
CID 51966333
ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950971
2-(4-methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
ethyl 4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 47024737
ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98368343
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate (CID 8024886) is ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate is CCOC(=O)[C@H](C(=O)c1ccccc1)c1nc(C)cs1.
What is the InChIKey of ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate?
The InChIKey is SSJFFLXIDWJZGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-3-19-15(18)12(14-16-10(2)9-20-14)13(17)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate has a molecular weight of 289.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 8024886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).