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

C30H28FN5O3S2 — CID 5264510

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264510) has the molecular formula C30H28FN5O3S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264510
• Molecular Formula: C30H28FN5O3S2
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.16
• IUPAC Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccccc4F)CC3)SC2=S)cc1
• InChI: InChI=1S/C30H28FN5O3S2/c1-19-22(16-26-29(38)36(30(40)41-26)18-20-8-10-21(39-3)11-9-20)27(33(2)28(37)23(19)17-32)35-14-12-34(13-15-35)25-7-5-4-6-24(25)31/h4-11,16H,12-15,18H2,1-3H3
• InChIKey: ARZHQOYJCXRYTO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
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 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 5264510) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccccc4F)CC3)SC2=S)cc1.

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

The InChIKey is ARZHQOYJCXRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S2/c1-19-22(16-26-29(38)36(30(40)41-26)18-20-8-10-21(39-3)11-9-20)27(33(2)28(37)23(19)17-32)35-14-12-34(13-15-35)25-7-5-4-6-24(25)31/h4-11,16H,12-15,18H2,1-3H3.

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 589.72 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).