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

C21H13BrN2O5S — CID 126157805

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

(5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126157805) has the molecular formula C21H13BrN2O5S and a molecular weight of 485.32 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126157805
• Molecular Formula: C21H13BrN2O5S
• Molecular Weight: 485.32 g/mol
• Exact Mass: 483.97
• IUPAC Name: (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C21H13BrN2O5S/c22-15-5-1-3-13(9-15)12-23-20(25)19(30-21(23)26)11-17-7-8-18(29-17)14-4-2-6-16(10-14)24(27)28/h1-11H,12H2/b19-11+
• InChIKey: HMASIHKNQFOOBX-YBFXNURJSA-N
• XLogP: 5.85
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.32
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126157805) is (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1Cc1cccc(Br)c1.

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

The InChIKey is HMASIHKNQFOOBX-YBFXNURJSA-N. The full InChI is InChI=1S/C21H13BrN2O5S/c22-15-5-1-3-13(9-15)12-23-20(25)19(30-21(23)26)11-17-7-8-18(29-17)14-4-2-6-16(10-14)24(27)28/h1-11H,12H2/b19-11+.

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

(5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 485.32 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126157805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).