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

C22H12Br2N2OS — CID 4736358

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

3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4736358) has the molecular formula C22H12Br2N2OS and a molecular weight of 512.23 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4736358
• Molecular Formula: C22H12Br2N2OS
• Molecular Weight: 512.23 g/mol
• Exact Mass: 509.90
• IUPAC Name: 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C22H12Br2N2OS/c23-17-5-1-14(2-6-17)20-13-28-22(26-20)16(12-25)11-19-9-10-21(27-19)15-3-7-18(24)8-4-15/h1-11,13H
• InChIKey: QFJPDEUFGKCPMD-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.23
LogP ≤ 5	7.66
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 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4736358) is 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)c1nc(-c2ccc(Br)cc2)cs1.

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

The InChIKey is QFJPDEUFGKCPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2N2OS/c23-17-5-1-14(2-6-17)20-13-28-22(26-20)16(12-25)11-19-9-10-21(27-19)15-3-7-18(24)8-4-15/h1-11,13H.

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

3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 512.23 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4736358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).