5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N4O4S2 — CID 3645360

About 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3645360) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3645360
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCNc1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C24H24N4O4S2/c1-31-14-11-25-21-18(22(29)27-12-4-3-5-20(27)26-21)15-19-23(30)28(24(33)34-19)13-10-16-6-8-17(32-2)9-7-16/h3-9,12,15,25H,10-11,13-14H2,1-2H3
• InChIKey: RKZRMJFYOXLCSX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	3.21
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 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3645360) is 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCNc1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCc2ccc(OC)cc2)C1=O.

What is the InChIKey of 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RKZRMJFYOXLCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-31-14-11-25-21-18(22(29)27-12-4-3-5-20(27)26-21)15-19-23(30)28(24(33)34-19)13-10-16-6-8-17(32-2)9-7-16/h3-9,12,15,25H,10-11,13-14H2,1-2H3.

What are the key properties of 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.61 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3645360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).