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

C24H21N3O4S — CID 4035311

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

2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4035311) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4035311
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1/N=C1\SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)N1C
• InChI: InChI=1S/C24H21N3O4S/c1-4-16-7-5-6-8-20(16)25-24-26(3)23(28)22(32-24)14-18-10-12-21(31-18)19-11-9-17(27(29)30)13-15(19)2/h5-14H,4H2,1-3H3/b22-14?,25-24-
• InChIKey: FPTGZPMOTJGPMO-ZQEZRBCJSA-N
• XLogP: 5.96
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 4035311) is 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1\SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)N1C.

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

The InChIKey is FPTGZPMOTJGPMO-ZQEZRBCJSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-4-16-7-5-6-8-20(16)25-24-26(3)23(28)22(32-24)14-18-10-12-21(31-18)19-11-9-17(27(29)30)13-15(19)2/h5-14H,4H2,1-3H3/b22-14?,25-24-.

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

2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 447.52 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylphenyl)imino-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4035311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).