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

C20H14FN3O3S — CID 8824515

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H14FN3O3S/c1-12(18(25)23-16-8-2-13(10-22)3-9-16)27-20(26)17-11-28-19(24-17)14-4-6-15(21)7-5-14/h2-9,11-12H,1H3,(H,23,25)/t12-/m0/s1
InChIKeyZHXYTVZYDMYAPU-LBPRGKRZSA-N
MW395.42 g/mol
LogP4.00
Rot. Bonds5

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824515) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824515
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H14FN3O3S/c1-12(18(25)23-16-8-2-13(10-22)3-9-16)27-20(26)17-11-28-19(24-17)14-4-6-15(21)7-5-14/h2-9,11-12H,1H3,(H,23,25)/t12-/m0/s1
InChIKeyZHXYTVZYDMYAPU-LBPRGKRZSA-N
XLogP4.00
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824472
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824373
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824527
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659523
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 26004581
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815864
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 45352964
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824515) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is C[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZHXYTVZYDMYAPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c1-12(18(25)23-16-8-2-13(10-22)3-9-16)27-20(26)17-11-28-19(24-17)14-4-6-15(21)7-5-14/h2-9,11-12H,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).