[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C13H11FN2O3S — CID 8824550

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C13H11FN2O3S/c1-7(11(15)17)19-13(18)10-6-20-12(16-10)8-2-4-9(14)5-3-8/h2-7H,1H3,(H2,15,17)/t7-/m0/s1
InChIKeyPJUKULOTONPIOG-ZETCQYMHSA-N
MW294.31 g/mol
LogP1.98
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824550) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824550
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C13H11FN2O3S/c1-7(11(15)17)19-13(18)10-6-20-12(16-10)8-2-4-9(14)5-3-8/h2-7H,1H3,(H2,15,17)/t7-/m0/s1
InChIKeyPJUKULOTONPIOG-ZETCQYMHSA-N
XLogP1.98
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824527
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824515
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824373
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838083
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824658
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824472
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824550) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is C[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PJUKULOTONPIOG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-7(11(15)17)19-13(18)10-6-20-12(16-10)8-2-4-9(14)5-3-8/h2-7H,1H3,(H2,15,17)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).