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

C32H32FN5O4S2 — CID 5264499

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

5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264499) has the molecular formula C32H32FN5O4S2 and a molecular weight of 633.77 g/mol. Its IUPAC name is 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264499
• Molecular Formula: C32H32FN5O4S2
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.19
• IUPAC Name: 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccccc4F)CC3)SC2=S)cc1OC
• InChI: InChI=1S/C32H32FN5O4S2/c1-20-22(18-28-31(40)38(32(43)44-28)12-11-21-9-10-26(41-3)27(17-21)42-4)29(35(2)30(39)23(20)19-34)37-15-13-36(14-16-37)25-8-6-5-7-24(25)33/h5-10,17-18H,11-16H2,1-4H3
• InChIKey: GIWOTRCSAQURFP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 5264499) is 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccccc4F)CC3)SC2=S)cc1OC.

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

The InChIKey is GIWOTRCSAQURFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4S2/c1-20-22(18-28-31(40)38(32(43)44-28)12-11-21-9-10-26(41-3)27(17-21)42-4)29(35(2)30(39)23(20)19-34)37-15-13-36(14-16-37)25-8-6-5-7-24(25)33/h5-10,17-18H,11-16H2,1-4H3.

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

5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 633.77 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).