(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H28N6O2S2 — CID 93011936

About (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 93011936) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 93011936
• Molecular Formula: C24H28N6O2S2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.17
• IUPAC Name: (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C24H28N6O2S2/c1-3-4-5-12-30-23(32)19(34-24(30)33)15-18-20(26-9-7-11-28-14-10-25-16-28)27-21-17(2)8-6-13-29(21)22(18)31/h6,8,10,13-16,26H,3-5,7,9,11-12H2,1-2H3/b19-15+
• InChIKey: ZJNWUYBXRDZEPZ-XDJHFCHBSA-N
• XLogP: 4.09
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 93011936) is (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)/C(=C\c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZJNWUYBXRDZEPZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c1-3-4-5-12-30-23(32)19(34-24(30)33)15-18-20(26-9-7-11-28-14-10-25-16-28)27-21-17(2)8-6-13-29(21)22(18)31/h6,8,10,13-16,26H,3-5,7,9,11-12H2,1-2H3/b19-15+.

What are the key properties of (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.66 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 93011936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).