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

C23H22N4O4S — CID 2905144

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

2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2905144) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 2905144
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: C=CCOc1ccccc1C=C1SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O
• InChI: InChI=1S/C23H22N4O4S/c1-2-15-31-20-10-6-3-7-17(20)16-21-22(28)24-23(32-21)26-13-11-25(12-14-26)18-8-4-5-9-19(18)27(29)30/h2-10,16H,1,11-15H2
• InChIKey: DPXUMZZGGCPPKY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 88.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.95
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': 'isolated_alkene', '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-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 2905144) is 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one is C=CCOc1ccccc1C=C1SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O.

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

The InChIKey is DPXUMZZGGCPPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-2-15-31-20-10-6-3-7-17(20)16-21-22(28)24-23(32-21)26-13-11-25(12-14-26)18-8-4-5-9-19(18)27(29)30/h2-10,16H,1,11-15H2.

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

2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 450.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2905144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).