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

C27H28N4O4S2 — CID 6147363

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

6-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6147363) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 6-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-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-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6147363
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: 6-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12
• InChI: InChI=1S/C27H28N4O4S2/c1-18-10-9-15-30-23(18)28-24(29(2)17-19-11-5-3-6-12-19)20(25(30)34)16-21-26(35)31(27(36)37-21)14-8-4-7-13-22(32)33/h3,5-6,9-12,15-16H,4,7-8,13-14,17H2,1-2H3,(H,32,33)/b21-16-
• InChIKey: WXEODRUKHVYGHO-PGMHBOJBSA-N
• XLogP: 4.49
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.49
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-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-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-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6147363) is 6-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-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-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-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-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N(C)Cc3ccccc3)nc12.

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

The InChIKey is WXEODRUKHVYGHO-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-18-10-9-15-30-23(18)28-24(29(2)17-19-11-5-3-6-12-19)20(25(30)34)16-21-26(35)31(27(36)37-21)14-8-4-7-13-22(32)33/h3,5-6,9-12,15-16H,4,7-8,13-14,17H2,1-2H3,(H,32,33)/b21-16-.

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

6-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-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 536.68 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-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 6147363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).