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

C29H33N5O4S2 — CID 6317971

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

4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6317971) has the molecular formula C29H33N5O4S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6317971
• Molecular Formula: C29H33N5O4S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.20
• IUPAC Name: 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H33N5O4S2/c1-3-4-12-33-26(32-16-14-31(15-17-32)21-9-6-5-7-10-21)22(20(2)23(19-30)27(33)37)18-24-28(38)34(29(39)40-24)13-8-11-25(35)36/h5-7,9-10,18H,3-4,8,11-17H2,1-2H3,(H,35,36)/b24-18-
• InChIKey: DZMVTVQZRQUCIL-MOHJPFBDSA-N
• XLogP: 4.22
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	4.22
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-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6317971) is 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCCn1c(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-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is DZMVTVQZRQUCIL-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H33N5O4S2/c1-3-4-12-33-26(32-16-14-31(15-17-32)21-9-6-5-7-10-21)22(20(2)23(19-30)27(33)37)18-24-28(38)34(29(39)40-24)13-8-11-25(35)36/h5-7,9-10,18H,3-4,8,11-17H2,1-2H3,(H,35,36)/b24-18-.

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

4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 579.75 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[1-butyl-5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6317971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).