(E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile

C26H24N4S — CID 166611263

About (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile

(E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile (PubChem CID 166611263) has the molecular formula C26H24N4S and a molecular weight of 424.57 g/mol. Its IUPAC name is (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile
• PubChem CID: 166611263
• Molecular Formula: C26H24N4S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.17
• IUPAC Name: (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile
• SMILES: CC(C)c1ccc(/C=C(\C#N)c2nsc(/C(C#N)=C/c3ccc(C(C)C)cc3)n2)cc1
• InChI: InChI=1S/C26H24N4S/c1-17(2)21-9-5-19(6-10-21)13-23(15-27)25-29-26(31-30-25)24(16-28)14-20-7-11-22(12-8-20)18(3)4/h5-14,17-18H,1-4H3/b23-13+,24-14+
• InChIKey: CSDOUMWUTOBHQI-RNIAWFEPSA-N
• XLogP: 6.91
• TPSA: 73.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile (CID 166611263) is (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile is CC(C)c1ccc(/C=C(\C#N)c2nsc(/C(C#N)=C/c3ccc(C(C)C)cc3)n2)cc1.

What is the InChIKey of (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile?

The InChIKey is CSDOUMWUTOBHQI-RNIAWFEPSA-N. The full InChI is InChI=1S/C26H24N4S/c1-17(2)21-9-5-19(6-10-21)13-23(15-27)25-29-26(31-30-25)24(16-28)14-20-7-11-22(12-8-20)18(3)4/h5-14,17-18H,1-4H3/b23-13+,24-14+.

What are the key properties of (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile?

(E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile has a molecular weight of 424.57 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 166611263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).