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

C24H26N2OS2 — CID 132666987

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

(5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 132666987) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 132666987
• Molecular Formula: C24H26N2OS2
• Molecular Weight: 422.62 g/mol
• Exact Mass: 422.15
• IUPAC Name: (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc2c(cc1/C=C1\SC(=S)N(c3ccccc3)C1=O)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C24H26N2OS2/c1-15-11-20-19(16(2)14-24(3,4)25(20)5)12-17(15)13-21-22(27)26(23(28)29-21)18-9-7-6-8-10-18/h6-13,16H,14H2,1-5H3/b21-13-
• InChIKey: DLJANOIIEKXIAE-BKUYFWCQSA-N
• XLogP: 6.12
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.62
LogP ≤ 5	6.12
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': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 132666987) is (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-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]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc2c(cc1/C=C1\SC(=S)N(c3ccccc3)C1=O)C(C)CC(C)(C)N2C.

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

The InChIKey is DLJANOIIEKXIAE-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H26N2OS2/c1-15-11-20-19(16(2)14-24(3,4)25(20)5)12-17(15)13-21-22(27)26(23(28)29-21)18-9-7-6-8-10-18/h6-13,16H,14H2,1-5H3/b21-13-.

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

(5Z)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.62 g/mol, XLogP of 6.12, 2 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]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 132666987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).