11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C31H35N3O5S2 — CID 18817141

About 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 18817141) has the molecular formula C31H35N3O5S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-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-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 18817141
• Molecular Formula: C31H35N3O5S2
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.20
• IUPAC Name: 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1
• InChI: InChI=1S/C31H35N3O5S2/c1-21-13-11-15-23(19-21)39-28-24(29(37)33-18-12-14-22(2)27(33)32-28)20-25-30(38)34(31(40)41-25)17-10-8-6-4-3-5-7-9-16-26(35)36/h11-15,18-20H,3-10,16-17H2,1-2H3,(H,35,36)/b25-20+
• InChIKey: XVGSNASFGIABFL-LKUDQCMESA-N
• XLogP: 6.90
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-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-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 18817141) is 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-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-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-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-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1.

What is the InChIKey of 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is XVGSNASFGIABFL-LKUDQCMESA-N. The full InChI is InChI=1S/C31H35N3O5S2/c1-21-13-11-15-23(19-21)39-28-24(29(37)33-18-12-14-22(2)27(33)32-28)20-25-30(38)34(31(40)41-25)17-10-8-6-4-3-5-7-9-16-26(35)36/h11-15,18-20H,3-10,16-17H2,1-2H3,(H,35,36)/b25-20+.

What are the key properties of 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-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 593.77 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[9-methyl-2-(3-methylphenoxy)-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 18817141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).