1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C26H28FN5O2S2 — CID 23429440

About 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 23429440) has the molecular formula C26H28FN5O2S2 and a molecular weight of 525.68 g/mol. Its IUPAC name is 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 23429440
• Molecular Formula: C26H28FN5O2S2
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
• InChI: InChI=1S/C26H28FN5O2S2/c1-4-10-32-25(34)22(36-26(32)35)15-20-17(3)21(16-28)24(33)31(5-2)23(20)30-13-11-29(12-14-30)19-8-6-18(27)7-9-19/h6-9,15H,4-5,10-14H2,1-3H3/b22-15+
• InChIKey: QXHAVGGOEFSVCT-PXLXIMEGSA-N
• XLogP: 4.13
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.13
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 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 23429440) is 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S.

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

The InChIKey is QXHAVGGOEFSVCT-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H28FN5O2S2/c1-4-10-32-25(34)22(36-26(32)35)15-20-17(3)21(16-28)24(33)31(5-2)23(20)30-13-11-29(12-14-30)19-8-6-18(27)7-9-19/h6-9,15H,4-5,10-14H2,1-3H3/b22-15+.

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

1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 525.68 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23429440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).