2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C23H19N5O3S — CID 4709728

About 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 4709728) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 4709728
• Molecular Formula: C23H19N5O3S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.12
• IUPAC Name: 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cn[nH]c2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C23H19N5O3S/c1-3-11-27-22(29)20(32-23(27)25-18-9-7-15(2)8-10-18)13-17-14-24-26-21(17)16-5-4-6-19(12-16)28(30)31/h3-10,12-14H,1,11H2,2H3,(H,24,26)/b20-13?,25-23-
• InChIKey: UEDRKFZIBSZLAF-KRXJNCOJSA-N
• XLogP: 5.08
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 4709728) is 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cn[nH]c2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is UEDRKFZIBSZLAF-KRXJNCOJSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-3-11-27-22(29)20(32-23(27)25-18-9-7-15(2)8-10-18)13-17-14-24-26-21(17)16-5-4-6-19(12-16)28(30)31/h3-10,12-14H,1,11H2,2H3,(H,24,26)/b20-13?,25-23-.

What are the key properties of 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 445.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4709728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).