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

C29H32FN5O4S3 — CID 5267061

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

1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5267061) has the molecular formula C29H32FN5O4S3 and a molecular weight of 629.81 g/mol. Its IUPAC name is 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5267061
• Molecular Formula: C29H32FN5O4S3
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.16
• IUPAC Name: 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H32FN5O4S3/c1-3-4-10-34-26(33-13-11-32(12-14-33)21-7-5-20(30)6-8-21)23(19(2)24(17-31)27(34)36)16-25-28(37)35(29(40)41-25)22-9-15-42(38,39)18-22/h5-8,16,22H,3-4,9-15,18H2,1-2H3
• InChIKey: WEADYSUXCZYUDV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 106.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	3.68
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 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5267061) is 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is WEADYSUXCZYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4S3/c1-3-4-10-34-26(33-13-11-32(12-14-33)21-7-5-20(30)6-8-21)23(19(2)24(17-31)27(34)36)16-25-28(37)35(29(40)41-25)22-9-15-42(38,39)18-22/h5-8,16,22H,3-4,9-15,18H2,1-2H3.

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

1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 629.81 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5267061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).