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

C32H36N4OS — CID 50862731

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

(5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50862731) has the molecular formula C32H36N4OS and a molecular weight of 524.73 g/mol. Its IUPAC name is (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50862731
• Molecular Formula: C32H36N4OS
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.26
• IUPAC Name: (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C32H36N4OS/c1-6-15-36-28-16-22(2)25(17-27(28)23(3)19-32(36,4)5)18-29-30(37)35(21-24-11-10-14-33-20-24)31(38-29)34-26-12-8-7-9-13-26/h7-14,16-18,20,23H,6,15,19,21H2,1-5H3/b29-18+,34-31-
• InChIKey: GJOPKOKRHZBKCL-OGYQRLPCSA-N
• XLogP: 7.70
• TPSA: 48.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	7.70
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)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50862731) is (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCCN1c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4cccnc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is GJOPKOKRHZBKCL-OGYQRLPCSA-N. The full InChI is InChI=1S/C32H36N4OS/c1-6-15-36-28-16-22(2)25(17-27(28)23(3)19-32(36,4)5)18-29-30(37)35(21-24-11-10-14-33-20-24)31(38-29)34-26-12-8-7-9-13-26/h7-14,16-18,20,23H,6,15,19,21H2,1-5H3/b29-18+,34-31-.

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

(5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 524.73 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50862731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).