ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate

C18H16N2O2Se — CID 14944003

IUPACethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccccc2)[Se]1
InChIInChI=1S/C18H16N2O2Se/c1-2-22-18(21)17-19-20(15-11-7-4-8-12-15)16(23-17)13-14-9-5-3-6-10-14/h3-13H,2H2,1H3/b16-13-
InChIKeyNNJRAIRDUDZACK-SSZFMOIBSA-N
MW371.30 g/mol
LogP3.09
Rot. Bonds4

About ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate

ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate (PubChem CID 14944003) has the molecular formula C18H16N2O2Se and a molecular weight of 371.30 g/mol. Its IUPAC name is ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate
PubChem CID14944003
Molecular FormulaC18H16N2O2Se
Molecular Weight371.30 g/mol
Exact Mass372.04
IUPAC Nameethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccccc2)[Se]1
InChIInChI=1S/C18H16N2O2Se/c1-2-22-18(21)17-19-20(15-11-7-4-8-12-15)16(23-17)13-14-9-5-3-6-10-14/h3-13H,2H2,1H3/b16-13-
InChIKeyNNJRAIRDUDZACK-SSZFMOIBSA-N
XLogP3.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate
CID 14790351
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
CID 155900965
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
CID 86754086
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
The IUPAC name of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate (CID 14944003) is ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
The canonical SMILES for ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccccc2)[Se]1.
What is the InChIKey of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
The InChIKey is NNJRAIRDUDZACK-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H16N2O2Se/c1-2-22-18(21)17-19-20(15-11-7-4-8-12-15)16(23-17)13-14-9-5-3-6-10-14/h3-13H,2H2,1H3/b16-13-.
What are the key properties of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate has a molecular weight of 371.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate is sourced from PubChem (CID 14944003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).