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

C23H24N4O4S — CID 34880029

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

(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 34880029) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 34880029
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: CCCOc1ccccc1/C=C1/SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O
• InChI: InChI=1S/C23H24N4O4S/c1-2-15-31-20-6-4-3-5-17(20)16-21-22(28)24-23(32-21)26-13-11-25(12-14-26)18-7-9-19(10-8-18)27(29)30/h3-10,16H,2,11-15H2,1H3/b21-16+
• InChIKey: BAPFACDJZAIVOD-LTGZKZEYSA-N
• XLogP: 4.18
• 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	452.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 34880029) is (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one is CCCOc1ccccc1/C=C1/SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O.

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

The InChIKey is BAPFACDJZAIVOD-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-2-15-31-20-6-4-3-5-17(20)16-21-22(28)24-23(32-21)26-13-11-25(12-14-26)18-7-9-19(10-8-18)27(29)30/h3-10,16H,2,11-15H2,1H3/b21-16+.

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

(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 452.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 34880029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).