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

C25H13N3O5S — CID 2959657

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

3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2959657) has the molecular formula C25H13N3O5S and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2959657
• Molecular Formula: C25H13N3O5S
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.06
• IUPAC Name: 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C25H13N3O5S/c26-13-17(11-19-8-9-23(32-19)15-5-3-6-18(10-15)28(30)31)24-27-21(14-34-24)20-12-16-4-1-2-7-22(16)33-25(20)29/h1-12,14H
• InChIKey: HFBOAFFWGWYRHH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 123.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2959657) is 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2cc3ccccc3oc2=O)cs1.

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

The InChIKey is HFBOAFFWGWYRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N3O5S/c26-13-17(11-19-8-9-23(32-19)15-5-3-6-18(10-15)28(30)31)24-27-21(14-34-24)20-12-16-4-1-2-7-22(16)33-25(20)29/h1-12,14H.

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

3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 467.46 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2959657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).