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

C24H22N4O4S — CID 135487235

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

2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135487235) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135487235
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1
• InChI: InChI=1S/C24H22N4O4S/c1-3-27(4-2)18-10-8-17(9-11-18)25-24-26-23(29)22(33-24)15-20-12-13-21(32-20)16-6-5-7-19(14-16)28(30)31/h5-15H,3-4H2,1-2H3,(H,25,26,29)
• InChIKey: IFUVHZDJNICCMJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135487235) is 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1.

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

The InChIKey is IFUVHZDJNICCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-3-27(4-2)18-10-8-17(9-11-18)25-24-26-23(29)22(33-24)15-20-12-13-21(32-20)16-6-5-7-19(14-16)28(30)31/h5-15H,3-4H2,1-2H3,(H,25,26,29).

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

2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 462.53 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)phenyl]imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).