[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C21H16FN3O3S — CID 8824295

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C21H16FN3O3S/c22-16-9-7-15(8-10-16)20-24-18(14-29-20)21(27)28-13-19(26)25(12-4-11-23)17-5-2-1-3-6-17/h1-3,5-10,14H,4,12-13H2
InChIKeyQJJHESMTEBGRKT-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.05
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824295) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824295
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C21H16FN3O3S/c22-16-9-7-15(8-10-16)20-24-18(14-29-20)21(27)28-13-19(26)25(12-4-11-23)17-5-2-1-3-6-17/h1-3,5-10,14H,4,12-13H2
InChIKeyQJJHESMTEBGRKT-UHFFFAOYSA-N
XLogP4.05
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971235
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971242
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519316
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135989
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2640712
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31958823
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24572318
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824295) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is N#CCCN(C(=O)COC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QJJHESMTEBGRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c22-16-9-7-15(8-10-16)20-24-18(14-29-20)21(27)28-13-19(26)25(12-4-11-23)17-5-2-1-3-6-17/h1-3,5-10,14H,4,12-13H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).