[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C20H15N3O4S — CID 9135015

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccccc3C#N)cs2)cc1
InChIInChI=1S/C20H15N3O4S/c1-26-15-8-6-13(7-9-15)19-23-17(12-28-19)20(25)27-11-18(24)22-16-5-3-2-4-14(16)10-21/h2-9,12H,11H2,1H3,(H,22,24)
InChIKeyURWNYJAMFSAQCM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.49
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 9135015) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID9135015
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccccc3C#N)cs2)cc1
InChIInChI=1S/C20H15N3O4S/c1-26-15-8-6-13(7-9-15)19-23-17(12-28-19)20(25)27-11-18(24)22-16-5-3-2-4-14(16)10-21/h2-9,12H,11H2,1H3,(H,22,24)
InChIKeyURWNYJAMFSAQCM-UHFFFAOYSA-N
XLogP3.49
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135003
[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838094
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136069
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824568
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837908
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142592
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135335
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135009
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135962
3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 43056496

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 9135015) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccccc3C#N)cs2)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is URWNYJAMFSAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-26-15-8-6-13(7-9-15)19-23-17(12-28-19)20(25)27-11-18(24)22-16-5-3-2-4-14(16)10-21/h2-9,12H,11H2,1H3,(H,22,24).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9135015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).