(5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H16BrN3O6S — CID 126177053

About (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126177053) has the molecular formula C23H16BrN3O6S and a molecular weight of 542.37 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126177053
• Molecular Formula: C23H16BrN3O6S
• Molecular Weight: 542.37 g/mol
• Exact Mass: 540.99
• IUPAC Name: (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C23H16BrN3O6S/c1-32-19-10-14(5-7-18(19)33-21-8-6-17(12-25-21)27(30)31)11-20-22(28)26(23(29)34-20)13-15-3-2-4-16(24)9-15/h2-12H,13H2,1H3/b20-11+
• InChIKey: XFLRXGSJVBMHHO-RGVLZGJSSA-N
• XLogP: 5.79
• TPSA: 111.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.37
LogP ≤ 5	5.79
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)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126177053) is (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XFLRXGSJVBMHHO-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H16BrN3O6S/c1-32-19-10-14(5-7-18(19)33-21-8-6-17(12-25-21)27(30)31)11-20-22(28)26(23(29)34-20)13-15-3-2-4-16(24)9-15/h2-12H,13H2,1H3/b20-11+.

What are the key properties of (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.37 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-bromophenyl)methyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126177053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).