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

C25H27FN4O2S2 — CID 18831422

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

6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831422) has the molecular formula C25H27FN4O2S2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831422
• Molecular Formula: C25H27FN4O2S2
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.16
• IUPAC Name: 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C25H27FN4O2S2/c1-4-5-6-7-12-30-24(32)21(34-25(30)33)13-19-16(2)20(14-27)23(31)29(3)22(19)28-15-17-8-10-18(26)11-9-17/h8-11,13,28H,4-7,12,15H2,1-3H3/b21-13+
• InChIKey: PLJBMXHIAVOQKQ-FYJGNVAPSA-N
• XLogP: 5.10
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.10
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': 'Aliphatic_long_chain', '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]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 18831422) is 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(F)cc2)SC1=S.

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

The InChIKey is PLJBMXHIAVOQKQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H27FN4O2S2/c1-4-5-6-7-12-30-24(32)21(34-25(30)33)13-19-16(2)20(14-27)23(31)29(3)22(19)28-15-17-8-10-18(26)11-9-17/h8-11,13,28H,4-7,12,15H2,1-3H3/b21-13+.

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

6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 498.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methylamino]-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).