3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H24N4O5S2 — CID 4594083

About 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4594083) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4594083
• Molecular Formula: C25H24N4O5S2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.12
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C25H24N4O5S2/c1-15-5-3-9-28-22(15)27-21(26-8-4-10-32-2)17(23(28)30)12-20-24(31)29(25(35)36-20)13-16-6-7-18-19(11-16)34-14-33-18/h3,5-7,9,11-12,26H,4,8,10,13-14H2,1-2H3
• InChIKey: FFPKXDLXMSTTFX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4594083) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FFPKXDLXMSTTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-15-5-3-9-28-22(15)27-21(26-8-4-10-32-2)17(23(28)30)12-20-24(31)29(25(35)36-20)13-16-6-7-18-19(11-16)34-14-33-18/h3,5-7,9,11-12,26H,4,8,10,13-14H2,1-2H3.

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 524.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4594083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).