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

C31H30FN5O2S2 — CID 6316228

About 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-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-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 6316228) has the molecular formula C31H30FN5O2S2 and a molecular weight of 587.75 g/mol. Its IUPAC name is 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-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-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 6316228
• Molecular Formula: C31H30FN5O2S2
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.18
• IUPAC Name: 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H30FN5O2S2/c1-4-36-28(35-16-14-34(15-17-35)24-12-10-23(32)11-13-24)25(20(2)26(19-33)29(36)38)18-27-30(39)37(31(40)41-27)21(3)22-8-6-5-7-9-22/h5-13,18,21H,4,14-17H2,1-3H3/b27-18-
• InChIKey: OLBYIPIEGLILKZ-IMRQLAEWSA-N
• XLogP: 5.48
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	5.48
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-[(Z)-[4-oxo-3-(1-phenylethyl)-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-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 6316228) is 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-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-[(Z)-[4-oxo-3-(1-phenylethyl)-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-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is OLBYIPIEGLILKZ-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H30FN5O2S2/c1-4-36-28(35-16-14-34(15-17-35)24-12-10-23(32)11-13-24)25(20(2)26(19-33)29(36)38)18-27-30(39)37(31(40)41-27)21(3)22-8-6-5-7-9-22/h5-13,18,21H,4,14-17H2,1-3H3/b27-18-.

What are the key properties of 1-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-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-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 587.75 g/mol, XLogP of 5.48, 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-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6316228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).