ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate

C20H20N2O3Se — CID 14790351

IUPACethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccc(OCC)cc2)[Se]1
InChIInChI=1S/C20H20N2O3Se/c1-3-24-17-12-10-15(11-13-17)14-18-22(16-8-6-5-7-9-16)21-19(26-18)20(23)25-4-2/h5-14H,3-4H2,1-2H3/b18-14-
InChIKeyFSGQULQDBWYCKS-JXAWBTAJSA-N
MW415.35 g/mol
LogP3.48
Rot. Bonds6

About ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate

ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate (PubChem CID 14790351) has the molecular formula C20H20N2O3Se and a molecular weight of 415.35 g/mol. Its IUPAC name is ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate
PubChem CID14790351
Molecular FormulaC20H20N2O3Se
Molecular Weight415.35 g/mol
Exact Mass416.06
IUPAC Nameethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccc(OCC)cc2)[Se]1
InChIInChI=1S/C20H20N2O3Se/c1-3-24-17-12-10-15(11-13-17)14-18-22(16-8-6-5-7-9-16)21-19(26-18)20(23)25-4-2/h5-14H,3-4H2,1-2H3/b18-14-
InChIKeyFSGQULQDBWYCKS-JXAWBTAJSA-N
XLogP3.48
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate
CID 14944003
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
N-(4-ethoxyphenyl)-2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoacetamide
CID 98131505
3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
CID 67790219
(3Z,6Z)-3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
CID 67790217
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761562

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate (CID 14790351) is ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccc(OCC)cc2)[Se]1.
What is the InChIKey of ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
The InChIKey is FSGQULQDBWYCKS-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H20N2O3Se/c1-3-24-17-12-10-15(11-13-17)14-18-22(16-8-6-5-7-9-16)21-19(26-18)20(23)25-4-2/h5-14H,3-4H2,1-2H3/b18-14-.
What are the key properties of ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate?
ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate has a molecular weight of 415.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate is sourced from PubChem (CID 14790351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).