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

C22H17N3O4S — CID 135452175

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

2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135452175) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135452175
• Molecular Formula: C22H17N3O4S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.09
• IUPAC Name: 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)c1
• InChI: InChI=1S/C22H17N3O4S/c1-13-9-14(2)11-15(10-13)23-22-24-21(26)20(30-22)12-16-7-8-19(29-16)17-5-3-4-6-18(17)25(27)28/h3-12H,1-2H3,(H,23,24,26)
• InChIKey: KBJLIYUOQQYHHT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	5.36
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-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135452175) is 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)c1.

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

The InChIKey is KBJLIYUOQQYHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-9-14(2)11-15(10-13)23-22-24-21(26)20(30-22)12-16-7-8-19(29-16)17-5-3-4-6-18(17)25(27)28/h3-12H,1-2H3,(H,23,24,26).

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

2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 419.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135452175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).