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

C24H20ClN3O4S — CID 135483061

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

2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135483061) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135483061
• Molecular Formula: C24H20ClN3O4S
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.09
• IUPAC Name: 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)cc1
• InChI: InChI=1S/C24H20ClN3O4S/c1-2-3-4-15-5-7-16(8-6-15)26-24-27-23(29)22(33-24)14-18-10-12-21(32-18)19-11-9-17(28(30)31)13-20(19)25/h5-14H,2-4H2,1H3,(H,26,27,29)
• InChIKey: VLUDXEWUSQTHSP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	6.74
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-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135483061) is 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)cc1.

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

The InChIKey is VLUDXEWUSQTHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-2-3-4-15-5-7-16(8-6-15)26-24-27-23(29)22(33-24)14-18-10-12-21(32-18)19-11-9-17(28(30)31)13-20(19)25/h5-14H,2-4H2,1H3,(H,26,27,29).

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

2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 481.96 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135483061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).