(E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile

C28H28N4O2S — CID 166611292

About (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile

(E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile (PubChem CID 166611292) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
• PubChem CID: 166611292
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
• SMILES: CCCCOc1ccc(/C=C(\C#N)c2nsc(/C(C#N)=C/c3ccc(OCCCC)cc3)n2)cc1
• InChI: InChI=1S/C28H28N4O2S/c1-3-5-15-33-25-11-7-21(8-12-25)17-23(19-29)27-31-28(35-32-27)24(20-30)18-22-9-13-26(14-10-22)34-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3/b23-17+,24-18+
• InChIKey: TULLXJIBEVVNNI-GJHDBBOXSA-N
• XLogP: 7.02
• TPSA: 91.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile (CID 166611292) is (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile is CCCCOc1ccc(/C=C(\C#N)c2nsc(/C(C#N)=C/c3ccc(OCCCC)cc3)n2)cc1.

What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile?

The InChIKey is TULLXJIBEVVNNI-GJHDBBOXSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-3-5-15-33-25-11-7-21(8-12-25)17-23(19-29)27-31-28(35-32-27)24(20-30)18-22-9-13-26(14-10-22)34-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3/b23-17+,24-18+.

What are the key properties of (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile?

(E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile has a molecular weight of 484.63 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 166611292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).