5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C28H32FN5O2S2 — CID 5266084

About 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266084) has the molecular formula C28H32FN5O2S2 and a molecular weight of 553.73 g/mol. Its IUPAC name is 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266084
• Molecular Formula: C28H32FN5O2S2
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.20
• IUPAC Name: 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
• InChI: InChI=1S/C28H32FN5O2S2/c1-4-6-12-34-27(36)24(38-28(34)37)17-22-19(3)23(18-30)26(35)33(11-5-2)25(22)32-15-13-31(14-16-32)21-9-7-20(29)8-10-21/h7-10,17H,4-6,11-16H2,1-3H3
• InChIKey: CLCYZEIWXMPITC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	4.91
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-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266084) is 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S.

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

The InChIKey is CLCYZEIWXMPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2S2/c1-4-6-12-34-27(36)24(38-28(34)37)17-22-19(3)23(18-30)26(35)33(11-5-2)25(22)32-15-13-31(14-16-32)21-9-7-20(29)8-10-21/h7-10,17H,4-6,11-16H2,1-3H3.

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

5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 553.73 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).