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

C34H34N4OS — CID 50864875

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

(5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50864875) has the molecular formula C34H34N4OS and a molecular weight of 546.74 g/mol. Its IUPAC name is (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50864875
• Molecular Formula: C34H34N4OS
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.25
• IUPAC Name: (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(CCc4c[nH]c5ccccc45)C3=O)cc21
• InChI: InChI=1S/C34H34N4OS/c1-22-17-30-28(23(2)20-34(3,4)37(30)5)18-25(22)19-31-32(39)38(33(40-31)36-26-11-7-6-8-12-26)16-15-24-21-35-29-14-10-9-13-27(24)29/h6-14,17-21,35H,15-16H2,1-5H3/b31-19+,36-33-
• InChIKey: CXUVESXLNHFVOV-YBHHBBJGSA-N
• XLogP: 7.95
• TPSA: 51.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	7.95
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]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50864875) is (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(CCc4c[nH]c5ccccc45)C3=O)cc21.

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

The InChIKey is CXUVESXLNHFVOV-YBHHBBJGSA-N. The full InChI is InChI=1S/C34H34N4OS/c1-22-17-30-28(23(2)20-34(3,4)37(30)5)18-25(22)19-31-32(39)38(33(40-31)36-26-11-7-6-8-12-26)16-15-24-21-35-29-14-10-9-13-27(24)29/h6-14,17-21,35H,15-16H2,1-5H3/b31-19+,36-33-.

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

(5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 546.74 g/mol, XLogP of 7.95, 5 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]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50864875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).