3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H29N5O4S2 — CID 3343374

About 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3343374) has the molecular formula C32H29N5O4S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3343374
• Molecular Formula: C32H29N5O4S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.17
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1
• InChI: InChI=1S/C32H29N5O4S2/c1-21-7-10-28-33-29(35-13-11-34(12-14-35)18-22-5-3-2-4-6-22)24(30(38)36(28)17-21)16-27-31(39)37(32(42)43-27)19-23-8-9-25-26(15-23)41-20-40-25/h2-10,15-17H,11-14,18-20H2,1H3
• InChIKey: GZGSHUIYUZFXPN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3343374) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-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-(4-benzylpiperazin-1-yl)-7-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GZGSHUIYUZFXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S2/c1-21-7-10-28-33-29(35-13-11-34(12-14-35)18-22-5-3-2-4-6-22)24(30(38)36(28)17-21)16-27-31(39)37(32(42)43-27)19-23-8-9-25-26(15-23)41-20-40-25/h2-10,15-17H,11-14,18-20H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperazin-1-yl)-7-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 611.75 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3343374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).