5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H21FN4O2S2 — CID 5209611

About 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5209611) has the molecular formula C28H21FN4O2S2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5209611
• Molecular Formula: C28H21FN4O2S2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.11
• IUPAC Name: 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(N3CCCc4ccccc43)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H21FN4O2S2/c29-20-12-10-18(11-13-20)17-33-27(35)23(37-28(33)36)16-21-25(30-24-9-3-4-14-32(24)26(21)34)31-15-5-7-19-6-1-2-8-22(19)31/h1-4,6,8-14,16H,5,7,15,17H2
• InChIKey: YTCZPSCLQUKVSC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5209611) is 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(N3CCCc4ccccc43)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1.

What is the InChIKey of 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YTCZPSCLQUKVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O2S2/c29-20-12-10-18(11-13-20)17-33-27(35)23(37-28(33)36)16-21-25(30-24-9-3-4-14-32(24)26(21)34)31-15-5-7-19-6-1-2-8-22(19)31/h1-4,6,8-14,16H,5,7,15,17H2.

What are the key properties of 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 528.63 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5209611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).