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

C28H31N5O4S2 — CID 6315500

About 6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-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-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6315500) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-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-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6315500
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: 6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-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(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C28H31N5O4S2/c1-19-21(17-23-27(37)33(28(38)39-23)12-8-4-7-11-24(34)35)25(30(2)26(36)22(19)18-29)32-15-13-31(14-16-32)20-9-5-3-6-10-20/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3,(H,34,35)/b23-17-
• InChIKey: SRHNURKNBQDOIB-QJOMJCCJSA-N
• XLogP: 3.74
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.74
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-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-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-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6315500) is 6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-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-(4-phenylpiperazin-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-(4-phenylpiperazin-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(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N.

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

The InChIKey is SRHNURKNBQDOIB-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-19-21(17-23-27(37)33(28(38)39-23)12-8-4-7-11-24(34)35)25(30(2)26(36)22(19)18-29)32-15-13-31(14-16-32)20-9-5-3-6-10-20/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3,(H,34,35)/b23-17-.

What are the key properties of 6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-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-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 565.72 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6315500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).