(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C25H23FN4O4S — CID 126250701

About (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126250701) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126250701
• Molecular Formula: C25H23FN4O4S
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.14
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C25H23FN4O4S/c1-5-28-24(31)23(35-25(28)27-19-8-6-18(26)7-9-19)13-17-12-15(2)29(16(17)3)21-14-20(30(32)33)10-11-22(21)34-4/h6-14H,5H2,1-4H3/b23-13+,27-25-
• InChIKey: DYARFWGCVRAXFI-SACJYJSVSA-N
• XLogP: 5.77
• TPSA: 89.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 126250701) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is DYARFWGCVRAXFI-SACJYJSVSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-5-28-24(31)23(35-25(28)27-19-8-6-18(26)7-9-19)13-17-12-15(2)29(16(17)3)21-14-20(30(32)33)10-11-22(21)34-4/h6-14H,5H2,1-4H3/b23-13+,27-25-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 494.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126250701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).