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

C21H17FN2O4S — CID 8824373

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H17FN2O4S/c1-12(25)15-4-3-5-17(10-15)23-19(26)13(2)28-21(27)18-11-29-20(24-18)14-6-8-16(22)9-7-14/h3-11,13H,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyJCVZLKHWTUWXIU-ZDUSSCGKSA-N
MW412.44 g/mol
LogP4.34
Rot. Bonds6

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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824373) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824373
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H17FN2O4S/c1-12(25)15-4-3-5-17(10-15)23-19(26)13(2)28-21(27)18-11-29-20(24-18)14-6-8-16(22)9-7-14/h3-11,13H,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyJCVZLKHWTUWXIU-ZDUSSCGKSA-N
XLogP4.34
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824472
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824515
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824527
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827242

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824373) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2csc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JCVZLKHWTUWXIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-12(25)15-4-3-5-17(10-15)23-19(26)13(2)28-21(27)18-11-29-20(24-18)14-6-8-16(22)9-7-14/h3-11,13H,1-2H3,(H,23,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).