6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C26H25N3O5S2 — CID 18817573

About 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 18817573) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 18817573
• Molecular Formula: C26H25N3O5S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.12
• IUPAC Name: 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCCCCC(=O)O)C1=O
• InChI: InChI=1S/C26H25N3O5S2/c1-16-9-5-6-11-19(16)34-23-18(24(32)28-14-8-10-17(2)22(28)27-23)15-20-25(33)29(26(35)36-20)13-7-3-4-12-21(30)31/h5-6,8-11,14-15H,3-4,7,12-13H2,1-2H3,(H,30,31)/b20-15+
• InChIKey: QHCSJCBYWCDJTF-HMMYKYKNSA-N
• XLogP: 4.95
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.95
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 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 18817573) is 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCCCCC(=O)O)C1=O.

What is the InChIKey of 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is QHCSJCBYWCDJTF-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-16-9-5-6-11-19(16)34-23-18(24(32)28-14-8-10-17(2)22(28)27-23)15-20-25(33)29(26(35)36-20)13-7-3-4-12-21(30)31/h5-6,8-11,14-15H,3-4,7,12-13H2,1-2H3,(H,30,31)/b20-15+.

What are the key properties of 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 523.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 18817573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).