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

C28H33N3OS — CID 50868055

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

(5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50868055) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50868055
• Molecular Formula: C28H33N3OS
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.23
• IUPAC Name: (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3CCC)S/C1=N\c1ccccc1
• InChI: InChI=1S/C28H33N3OS/c1-6-15-30-26(32)25(33-27(30)29-22-11-9-8-10-12-22)18-21-13-14-24-23(17-21)20(3)19-28(4,5)31(24)16-7-2/h8-14,17-19H,6-7,15-16H2,1-5H3/b25-18+,29-27-
• InChIKey: SXXYQDGWZTWWQF-BUWHHMLQSA-N
• XLogP: 7.11
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	7.11
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)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50868055) is (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3CCC)S/C1=N\c1ccccc1.

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

The InChIKey is SXXYQDGWZTWWQF-BUWHHMLQSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-6-15-30-26(32)25(33-27(30)29-22-11-9-8-10-12-22)18-21-13-14-24-23(17-21)20(3)19-28(4,5)31(24)16-7-2/h8-14,17-19H,6-7,15-16H2,1-5H3/b25-18+,29-27-.

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

(5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 459.66 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50868055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).