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

C29H25N5O5S2 — CID 4078768

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

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4078768) has the molecular formula C29H25N5O5S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4078768
• Molecular Formula: C29H25N5O5S2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.13
• IUPAC Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C29H25N5O5S2/c35-27-21(15-24-28(36)34(29(40)41-24)17-20-4-3-13-37-20)26(30-25-5-1-2-8-33(25)27)32-11-9-31(10-12-32)16-19-6-7-22-23(14-19)39-18-38-22/h1-8,13-15H,9-12,16-18H2
• InChIKey: DQHPJVMPUPOYTP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 92.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4078768) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1.

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

The InChIKey is DQHPJVMPUPOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5S2/c35-27-21(15-24-28(36)34(29(40)41-24)17-20-4-3-13-37-20)26(30-25-5-1-2-8-33(25)27)32-11-9-31(10-12-32)16-19-6-7-22-23(14-19)39-18-38-22/h1-8,13-15H,9-12,16-18H2.

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

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 587.68 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4078768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).