11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C36H43N5O6S2 — CID 3291178

About 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 3291178) has the molecular formula C36H43N5O6S2 and a molecular weight of 705.90 g/mol. Its IUPAC name is 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 3291178
• Molecular Formula: C36H43N5O6S2
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.27
• IUPAC Name: 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C=C3SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(=O)n2c1
• InChI: InChI=1S/C36H43N5O6S2/c1-25-11-14-31-37-33(39-18-16-38(17-19-39)23-26-12-13-28-29(20-26)47-24-46-28)27(34(44)41(31)22-25)21-30-35(45)40(36(48)49-30)15-9-7-5-3-2-4-6-8-10-32(42)43/h11-14,20-22H,2-10,15-19,23-24H2,1H3,(H,42,43)
• InChIKey: XVZZDCKNZGPDML-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 3291178) is 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C=C3SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(=O)n2c1.

What is the InChIKey of 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is XVZZDCKNZGPDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O6S2/c1-25-11-14-31-37-33(39-18-16-38(17-19-39)23-26-12-13-28-29(20-26)47-24-46-28)27(34(44)41(31)22-25)21-30-35(45)40(36(48)49-30)15-9-7-5-3-2-4-6-8-10-32(42)43/h11-14,20-22H,2-10,15-19,23-24H2,1H3,(H,42,43).

What are the key properties of 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 705.90 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 3291178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).