(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H12ClN3O7S — CID 124641720

About (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124641720) has the molecular formula C21H12ClN3O7S and a molecular weight of 485.86 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124641720
• Molecular Formula: C21H12ClN3O7S
• Molecular Weight: 485.86 g/mol
• Exact Mass: 485.01
• IUPAC Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H12ClN3O7S/c22-16-7-3-13(9-17(16)25(30)31)18-8-6-15(32-18)10-19-20(26)23(21(27)33-19)11-12-1-4-14(5-2-12)24(28)29/h1-10H,11H2/b19-10+
• InChIKey: HROGVSFKCFGXPM-VXLYETTFSA-N
• XLogP: 5.65
• TPSA: 136.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.86
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124641720) is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is HROGVSFKCFGXPM-VXLYETTFSA-N. The full InChI is InChI=1S/C21H12ClN3O7S/c22-16-7-3-13(9-17(16)25(30)31)18-8-6-15(32-18)10-19-20(26)23(21(27)33-19)11-12-1-4-14(5-2-12)24(28)29/h1-10H,11H2/b19-10+.

What are the key properties of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 485.86 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124641720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).