5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H23FN4O2S2 — CID 5209613

About 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-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)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5209613) has the molecular formula C29H23FN4O2S2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-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)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5209613
• Molecular Formula: C29H23FN4O2S2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.12
• IUPAC Name: 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCCc4ccccc43)c(C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C29H23FN4O2S2/c1-18-8-13-25-31-26(32-14-4-6-20-5-2-3-7-23(20)32)22(27(35)33(25)16-18)15-24-28(36)34(29(37)38-24)17-19-9-11-21(30)12-10-19/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3
• InChIKey: CGCYQXGLXZJBQT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.63
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)-7-methyl-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)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5209613) is 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-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)-7-methyl-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)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCc4ccccc43)c(C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1.

What is the InChIKey of 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CGCYQXGLXZJBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2S2/c1-18-8-13-25-31-26(32-14-4-6-20-5-2-3-7-23(20)32)22(27(35)33(25)16-18)15-24-28(36)34(29(37)38-24)17-19-9-11-21(30)12-10-19/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3.

What are the key properties of 5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-7-methyl-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)-7-methyl-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 542.66 g/mol, XLogP of 5.63, 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)-7-methyl-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 5209613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).