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

C26H15N3O4S — CID 5262322

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

3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 5262322) has the molecular formula C26H15N3O4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 5262322
• Molecular Formula: C26H15N3O4S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.08
• IUPAC Name: 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: N#CC(=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C26H15N3O4S/c27-14-21(25(30)24-11-10-23(33-24)19-6-3-7-20(13-19)29(31)32)26-28-22(15-34-26)18-9-8-16-4-1-2-5-17(16)12-18/h1-13,15,30H
• InChIKey: NXPCGWOEONHJSD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 113.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 5262322) is 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#CC(=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc(-c2ccc3ccccc3c2)cs1.

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

The InChIKey is NXPCGWOEONHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O4S/c27-14-21(25(30)24-11-10-23(33-24)19-6-3-7-20(13-19)29(31)32)26-28-22(15-34-26)18-9-8-16-4-1-2-5-17(16)12-18/h1-13,15,30H.

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

3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 465.49 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5262322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).