2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H15N3O4S — CID 135487186

About 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135487186) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135487186
• Molecular Formula: C21H15N3O4S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.08
• IUPAC Name: 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc1
• InChI: InChI=1S/C21H15N3O4S/c1-13-6-8-14(9-7-13)22-21-23-20(25)19(29-21)12-15-10-11-18(28-15)16-4-2-3-5-17(16)24(26)27/h2-12H,1H3,(H,22,23,25)
• InChIKey: DWCIXVOCOPEFOL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135487186) is 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc1.

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

The InChIKey is DWCIXVOCOPEFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-13-6-8-14(9-7-13)22-21-23-20(25)19(29-21)12-15-10-11-18(28-15)16-4-2-3-5-17(16)24(26)27/h2-12H,1H3,(H,22,23,25).

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

2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.44 g/mol, XLogP of 5.05, 4 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-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).