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

C27H33N3OS — CID 132674318

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

(5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 132674318) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 132674318
• Molecular Formula: C27H33N3OS
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.23
• IUPAC Name: (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)S/C1=N/c1ccccc1
• InChI: InChI=1S/C27H33N3OS/c1-7-13-30-25(31)24(32-26(30)28-21-11-9-8-10-12-21)16-20-15-22-19(3)17-27(4,5)29(6)23(22)14-18(20)2/h8-12,14-16,19H,7,13,17H2,1-6H3/b24-16-,28-26+
• InChIKey: WWYSEDDAYLITQW-WFFFFOTMSA-N
• XLogP: 6.73
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
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 (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 132674318) is (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)S/C1=N/c1ccccc1.

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

The InChIKey is WWYSEDDAYLITQW-WFFFFOTMSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-7-13-30-25(31)24(32-26(30)28-21-11-9-8-10-12-21)16-20-15-22-19(3)17-27(4,5)29(6)23(22)14-18(20)2/h8-12,14-16,19H,7,13,17H2,1-6H3/b24-16-,28-26+.

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

(5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 447.65 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 132674318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).