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

C36H40N4OS — CID 50860977

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

(5E)-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50860977) has the molecular formula C36H40N4OS and a molecular weight of 576.81 g/mol. Its IUPAC name is (5E)-3-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50860977
• Molecular Formula: C36H40N4OS
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.29
• IUPAC Name: (5E)-3-[2-(1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C36H40N4OS/c1-6-17-40-32-19-24(2)27(20-30(32)25(3)22-36(40,4)5)21-33-34(41)39(35(42-33)38-28-12-8-7-9-13-28)18-16-26-23-37-31-15-11-10-14-29(26)31/h7-15,19-21,23,25,37H,6,16-18,22H2,1-5H3/b33-21+,38-35-
• InChIKey: SMXVPYKLITZYPH-FZZREKNSSA-N
• XLogP: 8.83
• TPSA: 51.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
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)-3-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50860977) is (5E)-3-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccccc45)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is SMXVPYKLITZYPH-FZZREKNSSA-N. The full InChI is InChI=1S/C36H40N4OS/c1-6-17-40-32-19-24(2)27(20-30(32)25(3)22-36(40,4)5)21-33-34(41)39(35(42-33)38-28-12-8-7-9-13-28)18-16-26-23-37-31-15-11-10-14-29(26)31/h7-15,19-21,23,25,37H,6,16-18,22H2,1-5H3/b33-21+,38-35-.

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

(5E)-3-[2-(1H-indol-3-yl)ethyl]-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 576.81 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(1H-indol-3-yl)ethyl]-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 50860977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).