(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H34N4O2S2 — CID 6368983

About (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6368983) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6368983
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C26H34N4O2S2/c1-3-4-5-6-7-11-16-30-25(32)21(34-26(30)33)18-20-23(28-14-9-8-10-15-28)27-22-19(2)13-12-17-29(22)24(20)31/h12-13,17-18H,3-11,14-16H2,1-2H3/b21-18-
• InChIKey: JPSIJDIHOZRVDN-UZYVYHOESA-N
• XLogP: 5.55
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.55
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': 'Aliphatic_long_chain', '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 (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6368983) is (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JPSIJDIHOZRVDN-UZYVYHOESA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-3-4-5-6-7-11-16-30-25(32)21(34-26(30)33)18-20-23(28-14-9-8-10-15-28)27-22-19(2)13-12-17-29(22)24(20)31/h12-13,17-18H,3-11,14-16H2,1-2H3/b21-18-.

What are the key properties of (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.72 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6368983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).