ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C24H20FN5O4S — CID 108752272

IUPACethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)Nc3nc4scc(-c5ccc(F)cc5)n4n3)CC2=O)cc1
InChIInChI=1S/C24H20FN5O4S/c1-2-34-22(33)15-5-9-18(10-6-15)29-12-16(11-20(29)31)21(32)26-23-27-24-30(28-23)19(13-35-24)14-3-7-17(25)8-4-14/h3-10,13,16H,2,11-12H2,1H3,(H,26,28,32)
InChIKeyMEBBFXYGYIJKLA-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.77
Rot. Bonds6

About ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 108752272) has the molecular formula C24H20FN5O4S and a molecular weight of 493.52 g/mol. Its IUPAC name is ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID108752272
Molecular FormulaC24H20FN5O4S
Molecular Weight493.52 g/mol
Exact Mass493.12
IUPAC Nameethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)Nc3nc4scc(-c5ccc(F)cc5)n4n3)CC2=O)cc1
InChIInChI=1S/C24H20FN5O4S/c1-2-34-22(33)15-5-9-18(10-6-15)29-12-16(11-20(29)31)21(32)26-23-27-24-30(28-23)19(13-35-24)14-3-7-17(25)8-4-14/h3-10,13,16H,2,11-12H2,1H3,(H,26,28,32)
InChIKeyMEBBFXYGYIJKLA-UHFFFAOYSA-N
XLogP3.77
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methylphenyl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108728056
1-(4-methylphenyl)-5-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)pyrrolidine-3-carboxamide
CID 108727895
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108728492
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108728950
1-(4-chlorophenyl)-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108800132
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
1-(2,6-diethylphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108752633
ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030791
ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 108752272) is ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CC(C(=O)Nc3nc4scc(-c5ccc(F)cc5)n4n3)CC2=O)cc1.
What is the InChIKey of ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is MEBBFXYGYIJKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4S/c1-2-34-22(33)15-5-9-18(10-6-15)29-12-16(11-20(29)31)21(32)26-23-27-24-30(28-23)19(13-35-24)14-3-7-17(25)8-4-14/h3-10,13,16H,2,11-12H2,1H3,(H,26,28,32).
What are the key properties of ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 493.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108752272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).