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

C17H14N2O3S — CID 95222537

IUPACethyl 2-[(E,1R)-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-/m1/s1
InChIKeyPFVDWFYEAGGMIO-MMQHEFTJSA-N
MW326.38 g/mol
LogP3.21
Rot. Bonds6

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

ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 95222537) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
PubChem CID95222537
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Nameethyl 2-[(E,1R)-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-/m1/s1
InChIKeyPFVDWFYEAGGMIO-MMQHEFTJSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate (CID 95222537) is ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(E,1R)-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,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PFVDWFYEAGGMIO-MMQHEFTJSA-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-/m1/s1.
What are the key properties of ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(E,1R)-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,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 95222537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).