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

C29H37N3O2S — CID 50863779

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

(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 50863779) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 50863779
• Molecular Formula: C29H37N3O2S
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.26
• IUPAC Name: (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2cc3c(cc2OC)N(CCC)C(C)(C)CC3C)S/C1=N\c1ccccc1
• InChI: InChI=1S/C29H37N3O2S/c1-7-14-31-27(33)26(35-28(31)30-22-12-10-9-11-13-22)17-21-16-23-20(3)19-29(4,5)32(15-8-2)24(23)18-25(21)34-6/h9-13,16-18,20H,7-8,14-15,19H2,1-6H3/b26-17+,30-28-
• InChIKey: HFFFHHGHQZKIOX-BQDPPGCGSA-N
• XLogP: 7.21
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	7.21
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-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 50863779) is (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cc3c(cc2OC)N(CCC)C(C)(C)CC3C)S/C1=N\c1ccccc1.

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

The InChIKey is HFFFHHGHQZKIOX-BQDPPGCGSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-7-14-31-27(33)26(35-28(31)30-22-12-10-9-11-13-22)17-21-16-23-20(3)19-29(4,5)32(15-8-2)24(23)18-25(21)34-6/h9-13,16-18,20H,7-8,14-15,19H2,1-6H3/b26-17+,30-28-.

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

(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 491.70 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 50863779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).