[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

C21H18F2N2O3S — CID 9307418

IUPAC[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)O[C@H](C)C(=O)Nc3cc(F)ccc3F)cs2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-12-3-5-14(6-4-12)21-24-16(11-29-21)10-19(26)28-13(2)20(27)25-18-9-15(22)7-8-17(18)23/h3-9,11,13H,10H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyXAEYBKKDZDBEDX-CYBMUJFWSA-N
MW416.45 g/mol
LogP4.51
Rot. Bonds6

About [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 9307418) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID9307418
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)O[C@H](C)C(=O)Nc3cc(F)ccc3F)cs2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-12-3-5-14(6-4-12)21-24-16(11-29-21)10-19(26)28-13(2)20(27)25-18-9-15(22)7-8-17(18)23/h3-9,11,13H,10H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyXAEYBKKDZDBEDX-CYBMUJFWSA-N
XLogP4.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815864
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307378
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307368
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997632
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307468
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997652
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309925
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310669
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 55378695

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 9307418) is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1ccc(-c2nc(CC(=O)O[C@H](C)C(=O)Nc3cc(F)ccc3F)cs2)cc1.
What is the InChIKey of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is XAEYBKKDZDBEDX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-12-3-5-14(6-4-12)21-24-16(11-29-21)10-19(26)28-13(2)20(27)25-18-9-15(22)7-8-17(18)23/h3-9,11,13H,10H2,1-2H3,(H,25,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 416.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9307418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).