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

C24H18ClFN4O4S — CID 4515954

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

5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 4515954) has the molecular formula C24H18ClFN4O4S and a molecular weight of 512.95 g/mol. Its IUPAC name is 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 4515954
• Molecular Formula: C24H18ClFN4O4S
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.07
• IUPAC Name: 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3ccccc3F)CC2)SC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C24H18ClFN4O4S/c25-18-13-15(30(32)33)5-7-17(18)21-8-6-16(34-21)14-22-23(31)27-24(35-22)29-11-9-28(10-12-29)20-4-2-1-3-19(20)26/h1-8,13-14H,9-12H2
• InChIKey: YQBPDPFGEROYRO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 92.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	5.44
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 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 4515954) is 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccccc3F)CC2)SC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.

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

The InChIKey is YQBPDPFGEROYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O4S/c25-18-13-15(30(32)33)5-7-17(18)21-8-6-16(34-21)14-22-23(31)27-24(35-22)29-11-9-28(10-12-29)20-4-2-1-3-19(20)26/h1-8,13-14H,9-12H2.

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

5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 512.95 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 4515954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).