ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate

C22H16ClN3O3S — CID 27276451

About ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate

ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate (PubChem CID 27276451) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate
• PubChem CID: 27276451
• Molecular Formula: C22H16ClN3O3S
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.06
• IUPAC Name: ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate
• SMILES: CCOC(=O)/C(C#N)=C/C=C(\Sc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H16ClN3O3S/c1-2-28-21(27)17(14-24)10-13-19(15-8-11-18(23)12-9-15)30-22-26-25-20(29-22)16-6-4-3-5-7-16/h3-13H,2H2,1H3/b17-10+,19-13-
• InChIKey: AYWYNDMSGBALNV-HVFGMAQXSA-N
• XLogP: 5.54
• TPSA: 89.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate?

The IUPAC name of ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate (CID 27276451) is ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate is CCOC(=O)/C(C#N)=C/C=C(\Sc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate?

The InChIKey is AYWYNDMSGBALNV-HVFGMAQXSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-2-28-21(27)17(14-24)10-13-19(15-8-11-18(23)12-9-15)30-22-26-25-20(29-22)16-6-4-3-5-7-16/h3-13H,2H2,1H3/b17-10+,19-13-.

What are the key properties of ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate?

ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate has a molecular weight of 437.91 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate is sourced from PubChem (CID 27276451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).