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

C23H23FN4O2S2 — CID 18831446

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

5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831446) has the molecular formula C23H23FN4O2S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831446
• Molecular Formula: C23H23FN4O2S2
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.12
• IUPAC Name: 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCC(C)N1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C23H23FN4O2S2/c1-5-13(2)28-22(30)19(32-23(28)31)10-17-14(3)18(11-25)21(29)27(4)20(17)26-12-15-6-8-16(24)9-7-15/h6-10,13,26H,5,12H2,1-4H3/b19-10+
• InChIKey: DGFKAXHCIYZIEH-VXLYETTFSA-N
• XLogP: 4.32
• 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	4.32
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 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 18831446) is 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCC(C)N1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(F)cc2)SC1=S.

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

The InChIKey is DGFKAXHCIYZIEH-VXLYETTFSA-N. The full InChI is InChI=1S/C23H23FN4O2S2/c1-5-13(2)28-22(30)19(32-23(28)31)10-17-14(3)18(11-25)21(29)27(4)20(17)26-12-15-6-8-16(24)9-7-15/h6-10,13,26H,5,12H2,1-4H3/b19-10+.

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

5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 470.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-fluorophenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).