11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C31H45N5O4S2 — CID 23430387

About 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 23430387) has the molecular formula C31H45N5O4S2 and a molecular weight of 615.87 g/mol. Its IUPAC name is 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 23430387
• Molecular Formula: C31H45N5O4S2
• Molecular Weight: 615.87 g/mol
• Exact Mass: 615.29
• IUPAC Name: 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H45N5O4S2/c1-4-5-15-35-28(34-19-17-33(3)18-20-34)24(23(2)25(22-32)29(35)39)21-26-30(40)36(31(41)42-26)16-13-11-9-7-6-8-10-12-14-27(37)38/h21H,4-20H2,1-3H3,(H,37,38)/b26-21+
• InChIKey: DFTOPUGSQBBJOT-YYADALCUSA-N
• XLogP: 5.38
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.87
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 23430387) is 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is DFTOPUGSQBBJOT-YYADALCUSA-N. The full InChI is InChI=1S/C31H45N5O4S2/c1-4-5-15-35-28(34-19-17-33(3)18-20-34)24(23(2)25(22-32)29(35)39)21-26-30(40)36(31(41)42-26)16-13-11-9-7-6-8-10-12-14-27(37)38/h21H,4-20H2,1-3H3,(H,37,38)/b26-21+.

What are the key properties of 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 615.87 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 23430387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).