(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H28N4O4S2 — CID 22529508

About (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529508) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-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-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529508
• Molecular Formula: C22H28N4O4S2
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.16
• IUPAC Name: (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-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(NCCOCCO)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C22H28N4O4S2/c1-3-4-5-9-25-21(29)17(32-22(25)31)13-16-19(23-8-11-30-12-10-27)24-18-7-6-15(2)14-26(18)20(16)28/h6-7,13-14,23,27H,3-5,8-12H2,1-2H3/b17-13+
• InChIKey: UEFPMYFSMGKIDC-GHRIWEEISA-N
• XLogP: 2.82
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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-[2-(2-hydroxyethoxy)ethylamino]-7-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-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529508) is (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-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-[2-(2-hydroxyethoxy)ethylamino]-7-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-[2-(2-hydroxyethoxy)ethylamino]-7-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(NCCOCCO)nc3ccc(C)cn3c2=O)SC1=S.

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

The InChIKey is UEFPMYFSMGKIDC-GHRIWEEISA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-3-4-5-9-25-21(29)17(32-22(25)31)13-16-19(23-8-11-30-12-10-27)24-18-7-6-15(2)14-26(18)20(16)28/h6-7,13-14,23,27H,3-5,8-12H2,1-2H3/b17-13+.

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

(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.62 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).