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

C26H18FN3O2S3 — CID 3359794

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

3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3359794) has the molecular formula C26H18FN3O2S3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3359794
• Molecular Formula: C26H18FN3O2S3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.05
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Sc2nc3ccccn3c(=O)c2C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H18FN3O2S3/c1-16-5-11-19(12-6-16)34-23-20(24(31)29-13-3-2-4-22(29)28-23)14-21-25(32)30(26(33)35-21)15-17-7-9-18(27)10-8-17/h2-14H,15H2,1H3
• InChIKey: LEBMIQNZLCVYAZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 54.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.69
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 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3359794) is 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Sc2nc3ccccn3c(=O)c2C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1.

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

The InChIKey is LEBMIQNZLCVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O2S3/c1-16-5-11-19(12-6-16)34-23-20(24(31)29-13-3-2-4-22(29)28-23)14-21-25(32)30(26(33)35-21)15-17-7-9-18(27)10-8-17/h2-14H,15H2,1H3.

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

3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.65 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3359794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).