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

C20H18N4O3S — CID 2906042

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

5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 2906042) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 2906042
• Molecular Formula: C20H18N4O3S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.11
• IUPAC Name: 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)SC1=Cc1ccccc1
• InChI: InChI=1S/C20H18N4O3S/c25-19-18(14-15-6-2-1-3-7-15)28-20(21-19)23-12-10-22(11-13-23)16-8-4-5-9-17(16)24(26)27/h1-9,14H,10-13H2
• InChIKey: GBNGVPPBOWWNNN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 79.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 2906042) is 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)SC1=Cc1ccccc1.

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

The InChIKey is GBNGVPPBOWWNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-19-18(14-15-6-2-1-3-7-15)28-20(21-19)23-12-10-22(11-13-23)16-8-4-5-9-17(16)24(26)27/h1-9,14H,10-13H2.

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

5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 394.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 2906042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).