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

C21H12BrClN2O5S — CID 124667446

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

(5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667446) has the molecular formula C21H12BrClN2O5S and a molecular weight of 519.76 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667446
• Molecular Formula: C21H12BrClN2O5S
• Molecular Weight: 519.76 g/mol
• Exact Mass: 517.93
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccccc1Br
• InChI: InChI=1S/C21H12BrClN2O5S/c22-15-4-2-1-3-13(15)11-24-20(26)19(31-21(24)27)10-14-6-8-18(30-14)12-5-7-16(23)17(9-12)25(28)29/h1-10H,11H2/b19-10+
• InChIKey: PRCXPPBPNOOWQJ-VXLYETTFSA-N
• XLogP: 6.51
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.76
LogP ≤ 5	6.51
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-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667446) is (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccccc1Br.

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

The InChIKey is PRCXPPBPNOOWQJ-VXLYETTFSA-N. The full InChI is InChI=1S/C21H12BrClN2O5S/c22-15-4-2-1-3-13(15)11-24-20(26)19(31-21(24)27)10-14-6-8-18(30-14)12-5-7-16(23)17(9-12)25(28)29/h1-10H,11H2/b19-10+.

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

(5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.76 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).