5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

C29H26FN5O2S2 — CID 5264494

About 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 5264494) has the molecular formula C29H26FN5O2S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 5264494
• Molecular Formula: C29H26FN5O2S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.15
• IUPAC Name: 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: Cc1c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C29H26FN5O2S2/c1-19-23(16-25-28(37)35(29(38)39-25)18-20-8-10-21(30)11-9-20)26(32(2)27(36)24(19)17-31)34-14-12-33(13-15-34)22-6-4-3-5-7-22/h3-11,16H,12-15,18H2,1-2H3
• InChIKey: GSPZIAYPUCQQLK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 5264494) is 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N.

What is the InChIKey of 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is GSPZIAYPUCQQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2S2/c1-19-23(16-25-28(37)35(29(38)39-25)18-20-8-10-21(30)11-9-20)26(32(2)27(36)24(19)17-31)34-14-12-33(13-15-34)22-6-4-3-5-7-22/h3-11,16H,12-15,18H2,1-2H3.

What are the key properties of 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 559.69 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 5264494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).