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

C25H23FN4O2S2 — CID 22530451

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

(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530451) has the molecular formula C25H23FN4O2S2 and a molecular weight of 494.62 g/mol. Its IUPAC name is (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530451
• Molecular Formula: C25H23FN4O2S2
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.12
• IUPAC Name: (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H23FN4O2S2/c26-17-11-9-16(10-12-17)15-30-24(32)20(34-25(30)33)14-19-22(27-18-6-2-1-3-7-18)28-21-8-4-5-13-29(21)23(19)31/h4-5,8-14,18,27H,1-3,6-7,15H2/b20-14+
• InChIKey: MZNBMXZAVKAHDT-XSFVSMFZSA-N
• XLogP: 4.98
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
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 (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530451) is (5E)-5-[[2-(cyclohexylamino)-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 (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1.

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

The InChIKey is MZNBMXZAVKAHDT-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H23FN4O2S2/c26-17-11-9-16(10-12-17)15-30-24(32)20(34-25(30)33)14-19-22(27-18-6-2-1-3-7-18)28-21-8-4-5-13-29(21)23(19)31/h4-5,8-14,18,27H,1-3,6-7,15H2/b20-14+.

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

(5E)-5-[[2-(cyclohexylamino)-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 494.62 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(cyclohexylamino)-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 22530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).