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

C20H10Cl2N4S — CID 166611225

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

(E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile (PubChem CID 166611225) has the molecular formula C20H10Cl2N4S and a molecular weight of 409.30 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
• PubChem CID: 166611225
• Molecular Formula: C20H10Cl2N4S
• Molecular Weight: 409.30 g/mol
• Exact Mass: 408.00
• IUPAC Name: (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(Cl)cc1)c1nsc(/C(C#N)=C/c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C20H10Cl2N4S/c21-17-5-1-13(2-6-17)9-15(11-23)19-25-20(27-26-19)16(12-24)10-14-3-7-18(22)8-4-14/h1-10H/b15-9+,16-10+
• InChIKey: CAQSZFODRWBUMR-KAVGSWPWSA-N
• XLogP: 5.97
• TPSA: 73.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.30
LogP ≤ 5	5.97
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)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile (CID 166611225) is (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)c1nsc(/C(C#N)=C/c2ccc(Cl)cc2)n1.

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

The InChIKey is CAQSZFODRWBUMR-KAVGSWPWSA-N. The full InChI is InChI=1S/C20H10Cl2N4S/c21-17-5-1-13(2-6-17)9-15(11-23)19-25-20(27-26-19)16(12-24)10-14-3-7-18(22)8-4-14/h1-10H/b15-9+,16-10+.

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

(E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile has a molecular weight of 409.30 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 166611225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).