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

C26H15BrN2OS — CID 6199422

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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6199422) has the molecular formula C26H15BrN2OS and a molecular weight of 483.39 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 6199422
• Molecular Formula: C26H15BrN2OS
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.01
• IUPAC Name: (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1nc(-c2cccc3ccccc23)cs1
• InChI: InChI=1S/C26H15BrN2OS/c27-20-10-8-18(9-11-20)25-13-12-21(30-25)14-19(15-28)26-29-24(16-31-26)23-7-3-5-17-4-1-2-6-22(17)23/h1-14,16H/b19-14+
• InChIKey: FPQLFJFRMNLJMG-XMHGGMMESA-N
• XLogP: 8.05
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	8.05
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-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6199422) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1nc(-c2cccc3ccccc23)cs1.

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

The InChIKey is FPQLFJFRMNLJMG-XMHGGMMESA-N. The full InChI is InChI=1S/C26H15BrN2OS/c27-20-10-8-18(9-11-20)25-13-12-21(30-25)14-19(15-28)26-29-24(16-31-26)23-7-3-5-17-4-1-2-6-22(17)23/h1-14,16H/b19-14+.

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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 483.39 g/mol, XLogP of 8.05, 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-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6199422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).