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

C21H18F2N2O3S — CID 8824527

IUPAC[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-13(19(26)24-11-10-14-2-6-16(22)7-3-14)28-21(27)18-12-29-20(25-18)15-4-8-17(23)9-5-15/h2-9,12-13H,10-11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyPGVLBDHGEUEDHU-ZDUSSCGKSA-N
MW416.45 g/mol
LogP3.99
Rot. Bonds7

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

[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824527) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824527
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(-c2ccc(F)cc2)n1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-13(19(26)24-11-10-14-2-6-16(22)7-3-14)28-21(27)18-12-29-20(25-18)15-4-8-17(23)9-5-15/h2-9,12-13H,10-11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyPGVLBDHGEUEDHU-ZDUSSCGKSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310472
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824515
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812845
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824373
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838083
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824472

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824527) is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-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)NCCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PGVLBDHGEUEDHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-13(19(26)24-11-10-14-2-6-16(22)7-3-14)28-21(27)18-12-29-20(25-18)15-4-8-17(23)9-5-15/h2-9,12-13H,10-11H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).