(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C27H24N2O6S — CID 75124052

About (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 75124052) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75124052
• Molecular Formula: C27H24N2O6S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24N2O6S/c1-3-34-24-14-20(11-12-23(24)35-17-21-5-4-6-22(13-21)29(32)33)15-25-26(30)28(27(31)36-25)16-19-9-7-18(2)8-10-19/h4-15H,3,16-17H2,1-2H3/b25-15+
• InChIKey: BDGKJDPALJNTSZ-MFKUBSTISA-N
• XLogP: 6.12
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 75124052) is (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BDGKJDPALJNTSZ-MFKUBSTISA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-3-34-24-14-20(11-12-23(24)35-17-21-5-4-6-22(13-21)29(32)33)15-25-26(30)28(27(31)36-25)16-19-9-7-18(2)8-10-19/h4-15H,3,16-17H2,1-2H3/b25-15+.

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

(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75124052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).