3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

C21H19N5O4S — CID 34879940

About 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 34879940) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
• PubChem CID: 34879940
• Molecular Formula: C21H19N5O4S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.12
• IUPAC Name: 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
• SMILES: N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1
• InChI: InChI=1S/C21H19N5O4S/c22-8-1-9-24-10-12-25(13-11-24)21-23-20(27)19(31-21)14-17-6-7-18(30-17)15-2-4-16(5-3-15)26(28)29/h2-7,14H,1,9-13H2/b19-14+
• InChIKey: USSHAQWQERXBGK-XMHGGMMESA-N
• XLogP: 3.36
• TPSA: 115.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?

The IUPAC name of 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 34879940) is 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1.

What is the InChIKey of 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?

The InChIKey is USSHAQWQERXBGK-XMHGGMMESA-N. The full InChI is InChI=1S/C21H19N5O4S/c22-8-1-9-24-10-12-25(13-11-24)21-23-20(27)19(31-21)14-17-6-7-18(30-17)15-2-4-16(5-3-15)26(28)29/h2-7,14H,1,9-13H2/b19-14+.

What are the key properties of 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?

3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 437.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 34879940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).