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

C32H41N5O2S2 — CID 23429992

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

5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile (PubChem CID 23429992) has the molecular formula C32H41N5O2S2 and a molecular weight of 591.85 g/mol. Its IUPAC name is 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429992
• Molecular Formula: C32H41N5O2S2
• Molecular Weight: 591.85 g/mol
• Exact Mass: 591.27
• IUPAC Name: 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C32H41N5O2S2/c1-5-8-12-24(7-3)22-37-31(39)28(41-32(37)40)20-26-23(4)27(21-33)30(38)36(15-6-2)29(26)35-18-16-34(17-19-35)25-13-10-9-11-14-25/h9-11,13-14,20,24H,5-8,12,15-19,22H2,1-4H3/b28-20+
• InChIKey: AYKJSNYMPYTHAE-VFCFBJKWSA-N
• XLogP: 6.18
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.85
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile (CID 23429992) is 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccccc3)CC2)SC1=S.

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

The InChIKey is AYKJSNYMPYTHAE-VFCFBJKWSA-N. The full InChI is InChI=1S/C32H41N5O2S2/c1-5-8-12-24(7-3)22-37-31(39)28(41-32(37)40)20-26-23(4)27(21-33)30(38)36(15-6-2)29(26)35-18-16-34(17-19-35)25-13-10-9-11-14-25/h9-11,13-14,20,24H,5-8,12,15-19,22H2,1-4H3/b28-20+.

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

5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile has a molecular weight of 591.85 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).