1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone

C17H13ClN2OSe — CID 3126150

IUPAC1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(=Cc2ccc(Cl)cc2)[Se]1
InChIInChI=1S/C17H13ClN2OSe/c1-12(21)17-19-20(15-5-3-2-4-6-15)16(22-17)11-13-7-9-14(18)10-8-13/h2-11H,1H3
InChIKeyPSACAFTYJBCKDD-UHFFFAOYSA-N
MW375.72 g/mol
LogP3.77
Rot. Bonds3

About 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone

1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone (PubChem CID 3126150) has the molecular formula C17H13ClN2OSe and a molecular weight of 375.72 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone
PubChem CID3126150
Molecular FormulaC17H13ClN2OSe
Molecular Weight375.72 g/mol
Exact Mass375.99
IUPAC Name1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(=Cc2ccc(Cl)cc2)[Se]1
InChIInChI=1S/C17H13ClN2OSe/c1-12(21)17-19-20(15-5-3-2-4-6-15)16(22-17)11-13-7-9-14(18)10-8-13/h2-11H,1H3
InChIKeyPSACAFTYJBCKDD-UHFFFAOYSA-N
XLogP3.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.72
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-ethoxyphenyl)methylidene]-4-phenyl-1,3,4-selenadiazole-2-carboxylate
CID 14790351
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone
CID 11822513
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 3290995
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 139227486
(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 42545250
butane-2,3-dione;chlorobenzene
CID 157270090
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 23850513

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone (CID 3126150) is 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(=Cc2ccc(Cl)cc2)[Se]1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone?
The InChIKey is PSACAFTYJBCKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OSe/c1-12(21)17-19-20(15-5-3-2-4-6-15)16(22-17)11-13-7-9-14(18)10-8-13/h2-11H,1H3.
What are the key properties of 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone?
1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone has a molecular weight of 375.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone is sourced from PubChem (CID 3126150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).