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

C31H38FN5O2S2 — CID 23429409

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

1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23429409) has the molecular formula C31H38FN5O2S2 and a molecular weight of 595.81 g/mol. Its IUPAC name is 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23429409
• Molecular Formula: C31H38FN5O2S2
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.25
• IUPAC Name: 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccccc3F)CC2)SC1=S
• InChI: InChI=1S/C31H38FN5O2S2/c1-5-8-11-22(6-2)20-37-30(39)27(41-31(37)40)18-23-21(4)24(19-33)29(38)36(7-3)28(23)35-16-14-34(15-17-35)26-13-10-9-12-25(26)32/h9-10,12-13,18,22H,5-8,11,14-17,20H2,1-4H3/b27-18+
• InChIKey: VOFKYCBRYKRXJC-OVVQPSECSA-N
• XLogP: 5.93
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	5.93
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-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23429409) is 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(c3ccccc3F)CC2)SC1=S.

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

The InChIKey is VOFKYCBRYKRXJC-OVVQPSECSA-N. The full InChI is InChI=1S/C31H38FN5O2S2/c1-5-8-11-22(6-2)20-37-30(39)27(41-31(37)40)18-23-21(4)24(19-33)29(38)36(7-3)28(23)35-16-14-34(15-17-35)26-13-10-9-12-25(26)32/h9-10,12-13,18,22H,5-8,11,14-17,20H2,1-4H3/b27-18+.

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

1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 595.81 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23429409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).