ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate

C14H12N4O3S — CID 71907855

IUPACethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(C#N)C(=O)Nc2cccnc2)n1
InChIInChI=1S/C14H12N4O3S/c1-2-21-14(20)11-8-22-13(18-11)10(6-15)12(19)17-9-4-3-5-16-7-9/h3-5,7-8,10H,2H2,1H3,(H,17,19)
InChIKeyZIFURIVUCYWTRT-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 71907855) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate
PubChem CID71907855
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(C#N)C(=O)Nc2cccnc2)n1
InChIInChI=1S/C14H12N4O3S/c1-2-21-14(20)11-8-22-13(18-11)10(6-15)12(19)17-9-4-3-5-16-7-9/h3-5,7-8,10H,2H2,1H3,(H,17,19)
InChIKeyZIFURIVUCYWTRT-UHFFFAOYSA-N
XLogP1.96
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate
CID 71907856
ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
CID 95222537
ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
CID 95222536
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
2-bromo-N-pyridin-4-yl-1,3-thiazole-4-carboxamide;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158501248
methyl 2-(pyridin-3-ylcarbamoyl)butanoate
CID 115187840
2-bromo-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 141426406
2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
CID 154747423
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate (CID 71907855) is ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(C#N)C(=O)Nc2cccnc2)n1.
What is the InChIKey of ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZIFURIVUCYWTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-2-21-14(20)11-8-22-13(18-11)10(6-15)12(19)17-9-4-3-5-16-7-9/h3-5,7-8,10H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71907855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).