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

C30H25F2N5O2S2 — CID 4630889

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

3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4630889) has the molecular formula C30H25F2N5O2S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-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-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4630889
• Molecular Formula: C30H25F2N5O2S2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.14
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C30H25F2N5O2S2/c1-19-6-11-26-33-27(35-14-12-34(13-15-35)24-5-3-2-4-23(24)32)22(28(38)36(26)17-19)16-25-29(39)37(30(40)41-25)18-20-7-9-21(31)10-8-20/h2-11,16-17H,12-15,18H2,1H3
• InChIKey: WNLYQZVWLZMICL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-fluorophenyl)piperazin-1-yl]-7-methyl-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-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4630889) is 3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-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-(2-fluorophenyl)piperazin-1-yl]-7-methyl-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-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1.

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

The InChIKey is WNLYQZVWLZMICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O2S2/c1-19-6-11-26-33-27(35-14-12-34(13-15-35)24-5-3-2-4-23(24)32)22(28(38)36(26)17-19)16-25-29(39)37(30(40)41-25)18-20-7-9-21(31)10-8-20/h2-11,16-17H,12-15,18H2,1H3.

What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 589.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4630889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).