ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate

C17H14N2O3S — CID 95222536

IUPACethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](C#N)C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C17H14N2O3S/c1-2-22-17(21)14-11-23-16(19-14)13(10-18)15(20)9-8-12-6-4-3-5-7-12/h3-9,11,13H,2H2,1H3/b9-8+/t13-/m0/s1
InChIKeyPFVDWFYEAGGMIO-XEHSLEBBSA-N
MW326.38 g/mol
LogP3.21
Rot. Bonds6

About ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 95222536) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
PubChem CID95222536
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Nameethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](C#N)C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C17H14N2O3S/c1-2-22-17(21)14-11-23-16(19-14)13(10-18)15(20)9-8-12-6-4-3-5-7-12/h3-9,11,13H,2H2,1H3/b9-8+/t13-/m0/s1
InChIKeyPFVDWFYEAGGMIO-XEHSLEBBSA-N
XLogP3.21
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
CID 95222537
ethyl 2-(2-anilino-1-cyano-2-oxoethyl)-1,3-thiazole-4-carboxylate
CID 71907856
ethyl 2-[1-cyano-2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxylate
CID 71907855
5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile
CID 71907469
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4031738
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate
CID 69414729
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate (CID 95222536) is ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](C#N)C(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PFVDWFYEAGGMIO-XEHSLEBBSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-2-22-17(21)14-11-23-16(19-14)13(10-18)15(20)9-8-12-6-4-3-5-7-12/h3-9,11,13H,2H2,1H3/b9-8+/t13-/m0/s1.
What are the key properties of ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 95222536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).