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

C20H24N4O5S2 — CID 22529694

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

(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529694) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529694
• Molecular Formula: C20H24N4O5S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.12
• IUPAC Name: (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C20H24N4O5S2/c1-28-10-4-8-24-19(27)15(31-20(24)30)13-14-17(21-6-11-29-12-9-25)22-16-5-2-3-7-23(16)18(14)26/h2-3,5,7,13,21,25H,4,6,8-12H2,1H3/b15-13+
• InChIKey: QZXWOGUHXPPSQI-FYWRMAATSA-N
• XLogP: 1.35
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529694) is (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is QZXWOGUHXPPSQI-FYWRMAATSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-28-10-4-8-24-19(27)15(31-20(24)30)13-14-17(21-6-11-29-12-9-25)22-16-5-2-3-7-23(16)18(14)26/h2-3,5,7,13,21,25H,4,6,8-12H2,1H3/b15-13+.

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

(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.57 g/mol, XLogP of 1.35, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).