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

C23H19N3O5S — CID 135534224

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

5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135534224) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135534224
• Molecular Formula: C23H19N3O5S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.10
• IUPAC Name: 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])c(C)cc3C)o2)S1
• InChI: InChI=1S/C23H19N3O5S/c1-13-10-14(2)18(26(28)29)12-16(13)19-9-8-15(31-19)11-21-22(27)25-23(32-21)24-17-6-4-5-7-20(17)30-3/h4-12H,1-3H3,(H,24,25,27)
• InChIKey: DBYPUMIAYZXWTI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135534224) is 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])c(C)cc3C)o2)S1.

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

The InChIKey is DBYPUMIAYZXWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-13-10-14(2)18(26(28)29)12-16(13)19-9-8-15(31-19)11-21-22(27)25-23(32-21)24-17-6-4-5-7-20(17)30-3/h4-12H,1-3H3,(H,24,25,27).

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

5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 449.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).