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

C33H32FN5O4S2 — CID 5267025

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

5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5267025) has the molecular formula C33H32FN5O4S2 and a molecular weight of 645.78 g/mol. Its IUPAC name is 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5267025
• Molecular Formula: C33H32FN5O4S2
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.19
• IUPAC Name: 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H32FN5O4S2/c1-3-4-11-38-30(37-14-12-36(13-15-37)26-8-6-5-7-25(26)34)23(21(2)24(18-35)31(38)40)17-29-32(41)39(33(44)45-29)19-22-9-10-27-28(16-22)43-20-42-27/h5-10,16-17H,3-4,11-15,19-20H2,1-2H3
• InChIKey: QVEDCYIOWUMCMO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	5.42
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-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5267025) is 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is QVEDCYIOWUMCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4S2/c1-3-4-11-38-30(37-14-12-36(13-15-37)26-8-6-5-7-25(26)34)23(21(2)24(18-35)31(38)40)17-29-32(41)39(33(44)45-29)19-22-9-10-27-28(16-22)43-20-42-27/h5-10,16-17H,3-4,11-15,19-20H2,1-2H3.

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

5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 645.78 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5267025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).