(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H11Cl3N2OS — CID 6029110

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6029110) has the molecular formula C22H11Cl3N2OS and a molecular weight of 457.77 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6029110
• Molecular Formula: C22H11Cl3N2OS
• Molecular Weight: 457.77 g/mol
• Exact Mass: 455.97
• IUPAC Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C22H11Cl3N2OS/c23-15-3-1-13(2-4-15)21-8-6-17(28-21)9-14(11-26)22-27-20(12-29-22)18-7-5-16(24)10-19(18)25/h1-10,12H/b14-9+
• InChIKey: HQXTYAGIXNMQHD-NTEUORMPSA-N
• XLogP: 8.09
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.77
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6029110) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is HQXTYAGIXNMQHD-NTEUORMPSA-N. The full InChI is InChI=1S/C22H11Cl3N2OS/c23-15-3-1-13(2-4-15)21-8-6-17(28-21)9-14(11-26)22-27-20(12-29-22)18-7-5-16(24)10-19(18)25/h1-10,12H/b14-9+.

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 457.77 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6029110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).