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

C24H25FN4O2S2 — CID 18831160

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

1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 18831160) has the molecular formula C24H25FN4O2S2 and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831160
• Molecular Formula: C24H25FN4O2S2
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.14
• IUPAC Name: 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H25FN4O2S2/c1-5-28-21(27-12-16-6-8-17(25)9-7-16)18(15(4)19(11-26)22(28)30)10-20-23(31)29(13-14(2)3)24(32)33-20/h6-10,14,27H,5,12-13H2,1-4H3/b20-10+
• InChIKey: VLYDWUIBZFZSIW-KEBDBYFISA-N
• XLogP: 4.66
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 18831160) is 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is VLYDWUIBZFZSIW-KEBDBYFISA-N. The full InChI is InChI=1S/C24H25FN4O2S2/c1-5-28-21(27-12-16-6-8-17(25)9-7-16)18(15(4)19(11-26)22(28)30)10-20-23(31)29(13-14(2)3)24(32)33-20/h6-10,14,27H,5,12-13H2,1-4H3/b20-10+.

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

1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 484.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[(4-fluorophenyl)methylamino]-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).