6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C22H26N4O4S2 — CID 6315165

About 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6315165) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6315165
• Molecular Formula: C22H26N4O4S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.14
• IUPAC Name: 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1c(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C22H26N4O4S2/c1-14-15(19(25-9-6-7-10-25)24(2)20(29)16(14)13-23)12-17-21(30)26(22(31)32-17)11-5-3-4-8-18(27)28/h12H,3-11H2,1-2H3,(H,27,28)/b17-12-
• InChIKey: OBDZKVAPNNQAFT-ATVHPVEESA-N
• XLogP: 3.01
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.01
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-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6315165) is 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1c(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N.

What is the InChIKey of 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is OBDZKVAPNNQAFT-ATVHPVEESA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-14-15(19(25-9-6-7-10-25)24(2)20(29)16(14)13-23)12-17-21(30)26(22(31)32-17)11-5-3-4-8-18(27)28/h12H,3-11H2,1-2H3,(H,27,28)/b17-12-.

What are the key properties of 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 474.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6315165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).