[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C22H19N3O3S — CID 8837685

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C22H19N3O3S/c1-3-15-7-9-17(10-8-15)21-24-14(2)20(29-21)22(27)28-13-19(26)25-18-6-4-5-16(11-18)12-23/h4-11H,3,13H2,1-2H3,(H,25,26)
InChIKeyNPVQVYFJCPEBRV-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.35
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8837685) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8837685
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C22H19N3O3S/c1-3-15-7-9-17(10-8-15)21-24-14(2)20(29-21)22(27)28-13-19(26)25-18-6-4-5-16(11-18)12-23/h4-11H,3,13H2,1-2H3,(H,25,26)
InChIKeyNPVQVYFJCPEBRV-UHFFFAOYSA-N
XLogP4.35
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512455
N-(3-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329578
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735360
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837717
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724479
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837746
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837726
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427685
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837719

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8837685) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cccc(C#N)c3)s2)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NPVQVYFJCPEBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-15-7-9-17(10-8-15)21-24-14(2)20(29-21)22(27)28-13-19(26)25-18-6-4-5-16(11-18)12-23/h4-11H,3,13H2,1-2H3,(H,25,26).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8837685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).