(5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C32H35N3OS — CID 50860777

About (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50860777) has the molecular formula C32H35N3OS and a molecular weight of 509.72 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50860777
• Molecular Formula: C32H35N3OS
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.25
• IUPAC Name: (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN1c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C32H35N3OS/c1-6-35-28-17-22(2)25(18-27(28)23(3)20-32(35,4)5)19-29-30(36)34(21-24-13-9-7-10-14-24)31(37-29)33-26-15-11-8-12-16-26/h7-19,23H,6,20-21H2,1-5H3/b29-19+,33-31-
• InChIKey: JWKUDGFWTZBJOJ-BKGREXSKSA-N
• XLogP: 7.91
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	7.91
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-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50860777) is (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCN1c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is JWKUDGFWTZBJOJ-BKGREXSKSA-N. The full InChI is InChI=1S/C32H35N3OS/c1-6-35-28-17-22(2)25(18-27(28)23(3)20-32(35,4)5)19-29-30(36)34(21-24-13-9-7-10-14-24)31(37-29)33-26-15-11-8-12-16-26/h7-19,23H,6,20-21H2,1-5H3/b29-19+,33-31-.

What are the key properties of (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 509.72 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50860777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).