(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23N3O5S2 — CID 126213866

About (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126213866) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126213866
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H23N3O5S2/c1-4-32-22-13-18(11-12-21(22)33-15-19-7-5-6-8-20(19)28(30)31)14-23-24(29)27(25(34)35-23)26-16(2)9-10-17(26)3/h5-14H,4,15H2,1-3H3/b23-14+
• InChIKey: ZKGUJQXJZSOCKZ-OEAKJJBVSA-N
• XLogP: 5.53
• TPSA: 86.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126213866) is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCc1ccccc1[N+](=O)[O-].

What is the InChIKey of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZKGUJQXJZSOCKZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-4-32-22-13-18(11-12-21(22)33-15-19-7-5-6-8-20(19)28(30)31)14-23-24(29)27(25(34)35-23)26-16(2)9-10-17(26)3/h5-14H,4,15H2,1-3H3/b23-14+.

What are the key properties of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126213866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).