(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

C27H31N3O2S — CID 50865953

About (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 50865953) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 50865953
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2cc3c(cc2OC)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1
• InChI: InChI=1S/C27H31N3O2S/c1-7-13-30-25(31)24(33-26(30)28-20-11-9-8-10-12-20)15-19-14-21-18(2)17-27(3,4)29(5)22(21)16-23(19)32-6/h8-12,14-17H,7,13H2,1-6H3/b24-15+,28-26-
• InChIKey: NKHATCKGEDJBHG-YNTCVYINSA-N
• XLogP: 6.34
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	6.34
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-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 50865953) is (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cc3c(cc2OC)N(C)C(C)(C)C=C3C)S/C1=N\c1ccccc1.

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

The InChIKey is NKHATCKGEDJBHG-YNTCVYINSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-7-13-30-25(31)24(33-26(30)28-20-11-9-8-10-12-20)15-19-14-21-18(2)17-27(3,4)29(5)22(21)16-23(19)32-6/h8-12,14-17H,7,13H2,1-6H3/b24-15+,28-26-.

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

(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 461.63 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 50865953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).