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

C23H17BrN2O5S — CID 124666870

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

(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666870) has the molecular formula C23H17BrN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666870
• Molecular Formula: C23H17BrN2O5S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.00
• IUPAC Name: (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc([N+](=O)[O-])c1C
• InChI: InChI=1S/C23H17BrN2O5S/c1-13-9-16(10-19(14(13)2)26(29)30)20-8-7-18(31-20)11-21-22(27)25(23(28)32-21)12-15-3-5-17(24)6-4-15/h3-11H,12H2,1-2H3/b21-11+
• InChIKey: GFUZQEVDEDHFJL-SRZZPIQSSA-N
• XLogP: 6.47
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	6.47
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-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124666870) is (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)cc([N+](=O)[O-])c1C.

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

The InChIKey is GFUZQEVDEDHFJL-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H17BrN2O5S/c1-13-9-16(10-19(14(13)2)26(29)30)20-8-7-18(31-20)11-21-22(27)25(23(28)32-21)12-15-3-5-17(24)6-4-15/h3-11H,12H2,1-2H3/b21-11+.

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

(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 513.37 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).