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

C22H22N4O5S — CID 16800344

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

(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 16800344) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 16800344
• Molecular Formula: C22H22N4O5S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.13
• IUPAC Name: (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C22H22N4O5S/c1-30-18-12-15(17(26(28)29)14-19(18)31-2)13-20-21(27)23-22(32-20)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3/b20-13+
• InChIKey: XQBQLQVNGSGNTJ-DEDYPNTBSA-N
• XLogP: 3.40
• TPSA: 97.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (CID 16800344) is (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)c([N+](=O)[O-])cc1OC.

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

The InChIKey is XQBQLQVNGSGNTJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-30-18-12-15(17(26(28)29)14-19(18)31-2)13-20-21(27)23-22(32-20)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3/b20-13+.

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

(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 454.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 16800344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).