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

C26H26FN5O2S2 — CID 6316163

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

1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 6316163) has the molecular formula C26H26FN5O2S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 6316163
• Molecular Formula: C26H26FN5O2S2
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.15
• IUPAC Name: 1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccccc3F)CC2)SC1=S
• InChI: InChI=1S/C26H26FN5O2S2/c1-4-10-32-25(34)22(36-26(32)35)15-18-17(3)19(16-28)24(33)31(5-2)23(18)30-13-11-29(12-14-30)21-9-7-6-8-20(21)27/h4,6-9,15H,1,5,10-14H2,2-3H3/b22-15-
• InChIKey: AYQAIRHVPPBKDS-JCMHNJIXSA-N
• XLogP: 3.90
• 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	523.66
LogP ≤ 5	3.90
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': 'isolated_alkene', '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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 6316163) is 1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccccc3F)CC2)SC1=S.

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

The InChIKey is AYQAIRHVPPBKDS-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H26FN5O2S2/c1-4-10-32-25(34)22(36-26(32)35)15-18-17(3)19(16-28)24(33)31(5-2)23(18)30-13-11-29(12-14-30)21-9-7-6-8-20(21)27/h4,6-9,15H,1,5,10-14H2,2-3H3/b22-15-.

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

1-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 523.66 g/mol, XLogP of 3.90, 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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).