ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate

C15H13N3O3S — CID 71907856

IUPACethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(C#N)C(=O)Nc2ccccc2)n1
InChIInChI=1S/C15H13N3O3S/c1-2-21-15(20)12-9-22-14(18-12)11(8-16)13(19)17-10-6-4-3-5-7-10/h3-7,9,11H,2H2,1H3,(H,17,19)
InChIKeyPFMDJRHUDIGQKD-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate (PubChem CID 71907856) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate
PubChem CID71907856
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(C#N)C(=O)Nc2ccccc2)n1
InChIInChI=1S/C15H13N3O3S/c1-2-21-15(20)12-9-22-14(18-12)11(8-16)13(19)17-10-6-4-3-5-7-10/h3-7,9,11H,2H2,1H3,(H,17,19)
InChIKeyPFMDJRHUDIGQKD-UHFFFAOYSA-N
XLogP2.57
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate
CID 71907855
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 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
ethyl 6-methyl-5-(phenylcarbamoyl)pyridine-2-carboxylate
CID 71763067
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate (CID 71907856) is ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(C#N)C(=O)Nc2ccccc2)n1.
What is the InChIKey of ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PFMDJRHUDIGQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-21-15(20)12-9-22-14(18-12)11(8-16)13(19)17-10-6-4-3-5-7-10/h3-7,9,11H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71907856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).