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

C28H31N5O4S2 — CID 6317027

About 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6317027) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6317027
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H31N5O4S2/c1-3-11-32-25(31-15-13-30(14-16-31)20-8-5-4-6-9-20)21(19(2)22(18-29)26(32)36)17-23-27(37)33(28(38)39-23)12-7-10-24(34)35/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,34,35)/b23-17-
• InChIKey: XTMHDBJSFOLOCY-QJOMJCCJSA-N
• XLogP: 3.83
• 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	3.83
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6317027) is 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XTMHDBJSFOLOCY-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-3-11-32-25(31-15-13-30(14-16-31)20-8-5-4-6-9-20)21(19(2)22(18-29)26(32)36)17-23-27(37)33(28(38)39-23)12-7-10-24(34)35/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,34,35)/b23-17-.

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

4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 565.72 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6317027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).