5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N4O4S2 — CID 3787427

About 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3787427) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3787427
• Molecular Formula: C18H20N4O4S2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.09
• IUPAC Name: 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2c(N(C)CCO)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C18H20N4O4S2/c1-20(7-9-23)15-12(16(24)21-6-4-3-5-14(21)19-15)11-13-17(25)22(8-10-26-2)18(27)28-13/h3-6,11,23H,7-10H2,1-2H3
• InChIKey: CTNFWOASBASMOX-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	0.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3787427) is 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2c(N(C)CCO)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is CTNFWOASBASMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-20(7-9-23)15-12(16(24)21-6-4-3-5-14(21)19-15)11-13-17(25)22(8-10-26-2)18(27)28-13/h3-6,11,23H,7-10H2,1-2H3.

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

5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.52 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3787427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).