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

C23H27N3O4S — CID 4515527

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

3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4515527) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4515527
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCC/N=C1\SC(=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)N1CCCC
• InChI: InChI=1S/C23H27N3O4S/c1-4-6-12-24-23-25(13-7-5-2)22(27)21(31-23)15-17-9-11-20(30-17)18-10-8-16(3)14-19(18)26(28)29/h8-11,14-15H,4-7,12-13H2,1-3H3/b21-15?,24-23-
• InChIKey: WYNTXVSRDXPBNC-RUDNBLMXSA-N
• XLogP: 6.04
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

The IUPAC name of 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 4515527) is 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\SC(=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)N1CCCC.

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

The InChIKey is WYNTXVSRDXPBNC-RUDNBLMXSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-6-12-24-23-25(13-7-5-2)22(27)21(31-23)15-17-9-11-20(30-17)18-10-8-16(3)14-19(18)26(28)29/h8-11,14-15H,4-7,12-13H2,1-3H3/b21-15?,24-23-.

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

3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 441.55 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).