(5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

C31H31FN4OS — CID 50869743

About (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

(5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 50869743) has the molecular formula C31H31FN4OS and a molecular weight of 526.68 g/mol. Its IUPAC name is (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 50869743
• Molecular Formula: C31H31FN4OS
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.22
• IUPAC Name: (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(F)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C31H31FN4OS/c1-5-14-36-27-17-26(32)23(15-25(27)21(2)18-31(36,3)4)16-28-29(37)35(20-22-10-9-13-33-19-22)30(38-28)34-24-11-7-6-8-12-24/h6-13,15-19H,5,14,20H2,1-4H3/b28-16+,34-30-
• InChIKey: QEJGUINGEMWSKX-IUMOSKHGSA-N
• XLogP: 7.44
• TPSA: 48.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 50869743) is (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is CCCN1c2cc(F)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

The InChIKey is QEJGUINGEMWSKX-IUMOSKHGSA-N. The full InChI is InChI=1S/C31H31FN4OS/c1-5-14-36-27-17-26(32)23(15-25(27)21(2)18-31(36,3)4)16-28-29(37)35(20-22-10-9-13-33-19-22)30(38-28)34-24-11-7-6-8-12-24/h6-13,15-19H,5,14,20H2,1-4H3/b28-16+,34-30-.

What are the key properties of (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

(5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 526.68 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 50869743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).