6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C31H36FN5O4S2 — CID 23430728

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

6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 23430728) has the molecular formula C31H36FN5O4S2 and a molecular weight of 625.79 g/mol. Its IUPAC name is 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 23430728
• Molecular Formula: C31H36FN5O4S2
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.22
• IUPAC Name: 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H36FN5O4S2/c1-3-4-13-36-28(35-17-15-34(16-18-35)23-11-9-22(32)10-12-23)24(21(2)25(20-33)29(36)40)19-26-30(41)37(31(42)43-26)14-7-5-6-8-27(38)39/h9-12,19H,3-8,13-18H2,1-2H3,(H,38,39)/b26-19+
• InChIKey: NZWPIJOTJBRCRU-LGUFXXKBSA-N
• XLogP: 5.14
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.14
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 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 23430728) is 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NZWPIJOTJBRCRU-LGUFXXKBSA-N. The full InChI is InChI=1S/C31H36FN5O4S2/c1-3-4-13-36-28(35-17-15-34(16-18-35)23-11-9-22(32)10-12-23)24(21(2)25(20-33)29(36)40)19-26-30(41)37(31(42)43-26)14-7-5-6-8-27(38)39/h9-12,19H,3-8,13-18H2,1-2H3,(H,38,39)/b26-19+.

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

6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 625.79 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[[1-butyl-5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 23430728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).