(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C24H19FN4O4S — CID 6517590

About (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 6517590) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 6517590
• Molecular Formula: C24H19FN4O4S
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.11
• IUPAC Name: (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccc(-c2ccc(F)cc2)o1
• InChI: InChI=1S/C24H19FN4O4S/c25-17-7-5-16(6-8-17)21-10-9-18(33-21)15-22-23(30)26-24(34-22)28-13-11-27(12-14-28)19-3-1-2-4-20(19)29(31)32/h1-10,15H,11-14H2/b22-15-
• InChIKey: WMMCTGBVEYMRKO-JCMHNJIXSA-N
• XLogP: 4.79
• TPSA: 92.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 6517590) is (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccc(-c2ccc(F)cc2)o1.

What is the InChIKey of (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is WMMCTGBVEYMRKO-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c25-17-7-5-16(6-8-17)21-10-9-18(33-21)15-22-23(30)26-24(34-22)28-13-11-27(12-14-28)19-3-1-2-4-20(19)29(31)32/h1-10,15H,11-14H2/b22-15-.

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

(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 478.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 6517590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).