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

C31H28FN5O2S2 — CID 18805860

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

(5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805860) has the molecular formula C31H28FN5O2S2 and a molecular weight of 585.73 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805860
• Molecular Formula: C31H28FN5O2S2
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.17
• IUPAC Name: (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3/SC(=S)N(C(C)c4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C31H28FN5O2S2/c1-20-8-13-27-33-28(35-16-14-34(15-17-35)24-11-9-23(32)10-12-24)25(29(38)36(27)19-20)18-26-30(39)37(31(40)41-26)21(2)22-6-4-3-5-7-22/h3-13,18-19,21H,14-17H2,1-2H3/b26-18+
• InChIKey: UDAWNVRTIPSDHY-NLRVBDNBSA-N
• XLogP: 5.43
• 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	585.73
LogP ≤ 5	5.43
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 (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805860) is (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3/SC(=S)N(C(C)c4ccccc4)C3=O)c(=O)n2c1.

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

The InChIKey is UDAWNVRTIPSDHY-NLRVBDNBSA-N. The full InChI is InChI=1S/C31H28FN5O2S2/c1-20-8-13-27-33-28(35-16-14-34(15-17-35)24-11-9-23(32)10-12-24)25(29(38)36(27)19-20)18-26-30(39)37(31(40)41-26)21(2)22-6-4-3-5-7-22/h3-13,18-19,21H,14-17H2,1-2H3/b26-18+.

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

(5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 585.73 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).