[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

C17H17N3O3S — CID 8838112

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)NCCC#N)cs2)cc1
InChIInChI=1S/C17H17N3O3S/c1-2-12-4-6-13(7-5-12)16-20-14(11-24-16)17(22)23-10-15(21)19-9-3-8-18/h4-7,11H,2-3,9-10H2,1H3,(H,19,21)
InChIKeyDSSFVSMETAYZHI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.56
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8838112) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID8838112
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)NCCC#N)cs2)cc1
InChIInChI=1S/C17H17N3O3S/c1-2-12-4-6-13(7-5-12)16-20-14(11-24-16)17(22)23-10-15(21)19-9-3-8-18/h4-7,11H,2-3,9-10H2,1H3,(H,19,21)
InChIKeyDSSFVSMETAYZHI-UHFFFAOYSA-N
XLogP2.56
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838119
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837954
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
[2-(tert-butylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837968
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837965
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838094
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837914
[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136069
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837908
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837883
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135962

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 8838112) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)OCC(=O)NCCC#N)cs2)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DSSFVSMETAYZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-2-12-4-6-13(7-5-12)16-20-14(11-24-16)17(22)23-10-15(21)19-9-3-8-18/h4-7,11H,2-3,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).