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

C27H29FN4O2S2 — CID 5266196

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

6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266196) has the molecular formula C27H29FN4O2S2 and a molecular weight of 524.69 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266196
• Molecular Formula: C27H29FN4O2S2
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.17
• IUPAC Name: 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H29FN4O2S2/c1-3-12-31-24(30-13-6-4-5-7-14-30)21(18(2)22(16-29)25(31)33)15-23-26(34)32(27(35)36-23)17-19-8-10-20(28)11-9-19/h8-11,15H,3-7,12-14,17H2,1-2H3
• InChIKey: HYDXUKMFABLJLR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266196) is 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is HYDXUKMFABLJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S2/c1-3-12-31-24(30-13-6-4-5-7-14-30)21(18(2)22(16-29)25(31)33)15-23-26(34)32(27(35)36-23)17-19-8-10-20(28)11-9-19/h8-11,15H,3-7,12-14,17H2,1-2H3.

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

6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 524.69 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-5-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).