(5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C31H31N3OS — CID 50864356

About (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50864356) has the molecular formula C31H31N3OS and a molecular weight of 493.68 g/mol. Its IUPAC name is (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50864356
• Molecular Formula: C31H31N3OS
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.22
• IUPAC Name: (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CC1=CC(C)(C)N(C)c2ccc(/C=C3/S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)cc21
• InChI: InChI=1S/C31H31N3OS/c1-22-21-31(2,3)33(4)27-16-15-24(19-26(22)27)20-28-29(35)34(18-17-23-11-7-5-8-12-23)30(36-28)32-25-13-9-6-10-14-25/h5-16,19-21H,17-18H2,1-4H3/b28-20+,32-30-
• InChIKey: MLGJOPPFAWEPTH-CXLLQUDUSA-N
• XLogP: 7.16
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	7.16
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-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50864356) is (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CC1=CC(C)(C)N(C)c2ccc(/C=C3/S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)cc21.

What is the InChIKey of (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MLGJOPPFAWEPTH-CXLLQUDUSA-N. The full InChI is InChI=1S/C31H31N3OS/c1-22-21-31(2,3)33(4)27-16-15-24(19-26(22)27)20-28-29(35)34(18-17-23-11-7-5-8-12-23)30(36-28)32-25-13-9-6-10-14-25/h5-16,19-21H,17-18H2,1-4H3/b28-20+,32-30-.

What are the key properties of (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 493.68 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50864356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).