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

C22H12BrN3O3S — CID 6196785

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

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 6196785) has the molecular formula C22H12BrN3O3S and a molecular weight of 478.33 g/mol. Its IUPAC name is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 6196785
• Molecular Formula: C22H12BrN3O3S
• Molecular Weight: 478.33 g/mol
• Exact Mass: 476.98
• IUPAC Name: (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C22H12BrN3O3S/c23-17-6-4-14(5-7-17)20-13-30-22(25-20)16(12-24)11-19-8-9-21(29-19)15-2-1-3-18(10-15)26(27)28/h1-11,13H/b16-11+
• InChIKey: MQNSYIZBSYYNGE-LFIBNONCSA-N
• XLogP: 6.80
• TPSA: 92.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.33
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 6196785) is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2ccc(Br)cc2)cs1.

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

The InChIKey is MQNSYIZBSYYNGE-LFIBNONCSA-N. The full InChI is InChI=1S/C22H12BrN3O3S/c23-17-6-4-14(5-7-17)20-13-30-22(25-20)16(12-24)11-19-8-9-21(29-19)15-2-1-3-18(10-15)26(27)28/h1-11,13H/b16-11+.

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

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 478.33 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6196785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).