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

C31H39N3O2S — CID 50862782

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

(5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50862782) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50862782
• Molecular Formula: C31H39N3O2S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.28
• IUPAC Name: (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-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(CC4CCCO4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C31H39N3O2S/c1-6-14-34-27-16-21(2)23(17-26(27)22(3)19-31(34,4)5)18-28-29(35)33(20-25-13-10-15-36-25)30(37-28)32-24-11-8-7-9-12-24/h7-9,11-12,16-18,22,25H,6,10,13-15,19-20H2,1-5H3/b28-18+,32-30-
• InChIKey: VQWMIXOPMAQCOS-VVCQNSFQSA-N
• XLogP: 7.28
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	7.28
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)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50862782) is (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-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)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-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(CC4CCCO4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is VQWMIXOPMAQCOS-VVCQNSFQSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-6-14-34-27-16-21(2)23(17-26(27)22(3)19-31(34,4)5)18-28-29(35)33(20-25-13-10-15-36-25)30(37-28)32-24-11-8-7-9-12-24/h7-9,11-12,16-18,22,25H,6,10,13-15,19-20H2,1-5H3/b28-18+,32-30-.

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

(5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 517.74 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50862782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).