(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H17BrN2O5S — CID 2720062

About (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2720062) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2720062
• Molecular Formula: C20H17BrN2O5S
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.00
• IUPAC Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C20H17BrN2O5S/c1-2-9-28-17-8-5-15(21)10-14(17)11-18-19(24)22(20(25)29-18)12-13-3-6-16(7-4-13)23(26)27/h3-8,10-11H,2,9,12H2,1H3/b18-11+
• InChIKey: ADODFAMUBUQOGX-WOJGMQOQSA-N
• XLogP: 5.38
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	5.38
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)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2720062) is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.

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

The InChIKey is ADODFAMUBUQOGX-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-2-9-28-17-8-5-15(21)10-14(17)11-18-19(24)22(20(25)29-18)12-13-3-6-16(7-4-13)23(26)27/h3-8,10-11H,2,9,12H2,1H3/b18-11+.

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

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 477.34 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2720062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).