(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one

C26H24FN3OS — CID 126246619

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126246619) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126246619
• Molecular Formula: C26H24FN3OS
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.16
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c3ccccc23)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C26H24FN3OS/c1-2-30-25(31)24(32-26(30)28-20-12-10-19(27)11-13-20)17-18-9-14-23(29-15-5-6-16-29)22-8-4-3-7-21(18)22/h3-4,7-14,17H,2,5-6,15-16H2,1H3/b24-17+,28-26-
• InChIKey: TYCCIXJIGGJCMP-PIDRKRQWSA-N
• XLogP: 6.20
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one (CID 126246619) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c3ccccc23)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is TYCCIXJIGGJCMP-PIDRKRQWSA-N. The full InChI is InChI=1S/C26H24FN3OS/c1-2-30-25(31)24(32-26(30)28-20-12-10-19(27)11-13-20)17-18-9-14-23(29-15-5-6-16-29)22-8-4-3-7-21(18)22/h3-4,7-14,17H,2,5-6,15-16H2,1H3/b24-17+,28-26-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126246619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).