(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C26H21ClN2O6S — CID 18773139

About (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18773139) has the molecular formula C26H21ClN2O6S and a molecular weight of 524.98 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18773139
• Molecular Formula: C26H21ClN2O6S
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.08
• IUPAC Name: (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C26H21ClN2O6S/c1-2-34-22-13-18(12-20(27)24(22)35-16-17-8-4-3-5-9-17)14-23-25(30)28(26(31)36-23)15-19-10-6-7-11-21(19)29(32)33/h3-14H,2,15-16H2,1H3/b23-14+
• InChIKey: OBQTUZMERTUGEI-OEAKJJBVSA-N
• XLogP: 6.46
• 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	524.98
LogP ≤ 5	6.46
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-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 18773139) is (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1.

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

The InChIKey is OBQTUZMERTUGEI-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21ClN2O6S/c1-2-34-22-13-18(12-20(27)24(22)35-16-17-8-4-3-5-9-17)14-23-25(30)28(26(31)36-23)15-19-10-6-7-11-21(19)29(32)33/h3-14H,2,15-16H2,1H3/b23-14+.

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

(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 524.98 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18773139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).