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

C25H22N4O4S — CID 1424031

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

2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 1424031) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 1424031
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1cccc(N2CCN(C3=NC(=O)C(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)S3)CC2)c1
• InChI: InChI=1S/C25H22N4O4S/c1-17-5-4-6-18(15-17)27-11-13-28(14-12-27)25-26-24(30)23(34-25)16-19-9-10-22(33-19)20-7-2-3-8-21(20)29(31)32/h2-10,15-16H,11-14H2,1H3
• InChIKey: RZZMWCVDFHODRY-UHFFFAOYSA-N
• XLogP: 4.96
• 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	474.54
LogP ≤ 5	4.96
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 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 1424031) is 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is Cc1cccc(N2CCN(C3=NC(=O)C(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)S3)CC2)c1.

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

The InChIKey is RZZMWCVDFHODRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-17-5-4-6-18(15-17)27-11-13-28(14-12-27)25-26-24(30)23(34-25)16-19-9-10-22(33-19)20-7-2-3-8-21(20)29(31)32/h2-10,15-16H,11-14H2,1H3.

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

2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 474.54 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1424031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).