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

C23H23FN4O2S2 — CID 18831425

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

6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 18831425) has the molecular formula C23H23FN4O2S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831425
• Molecular Formula: C23H23FN4O2S2
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.12
• IUPAC Name: 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C23H23FN4O2S2/c1-13(2)12-28-22(30)19(32-23(28)31)9-17-14(3)18(10-25)21(29)27(4)20(17)26-11-15-5-7-16(24)8-6-15/h5-9,13,26H,11-12H2,1-4H3/b19-9+
• InChIKey: IMFKYRVROWZLMF-DJKKODMXSA-N
• XLogP: 4.17
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.17
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 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 18831425) is 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-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 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N.

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

The InChIKey is IMFKYRVROWZLMF-DJKKODMXSA-N. The full InChI is InChI=1S/C23H23FN4O2S2/c1-13(2)12-28-22(30)19(32-23(28)31)9-17-14(3)18(10-25)21(29)27(4)20(17)26-11-15-5-7-16(24)8-6-15/h5-9,13,26H,11-12H2,1-4H3/b19-9+.

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

6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 470.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).