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

C31H33N3OS — CID 50858734

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

(5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50858734) has the molecular formula C31H33N3OS and a molecular weight of 495.69 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50858734
• Molecular Formula: C31H33N3OS
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.23
• IUPAC Name: (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccccc3)C1=O)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C31H33N3OS/c1-21-16-27-26(22(2)19-31(3,4)33(27)5)17-24(21)18-28-29(35)34(20-23-12-8-6-9-13-23)30(36-28)32-25-14-10-7-11-15-25/h6-18,22H,19-20H2,1-5H3/b28-18+,32-30-
• InChIKey: OZKLEZCNEHXGBE-VVCQNSFQSA-N
• XLogP: 7.52
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	7.52
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-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50858734) is (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccccc3)C1=O)C(C)CC(C)(C)N2C.

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

The InChIKey is OZKLEZCNEHXGBE-VVCQNSFQSA-N. The full InChI is InChI=1S/C31H33N3OS/c1-21-16-27-26(22(2)19-31(3,4)33(27)5)17-24(21)18-28-29(35)34(20-23-12-8-6-9-13-23)30(36-28)32-25-14-10-7-11-15-25/h6-18,22H,19-20H2,1-5H3/b28-18+,32-30-.

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

(5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 495.69 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50858734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).