1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C24H28N4O3S2 — CID 23473249

About 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23473249) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23473249
• Molecular Formula: C24H28N4O3S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.16
• IUPAC Name: 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2NCc2ccco2)SC1=S
• InChI: InChI=1S/C24H28N4O3S2/c1-4-6-7-8-11-28-23(30)20(33-24(28)32)13-18-16(3)19(14-25)22(29)27(5-2)21(18)26-15-17-10-9-12-31-17/h9-10,12-13,26H,4-8,11,15H2,1-3H3/b20-13-
• InChIKey: GUPJTIXAOKPBAK-MOSHPQCFSA-N
• XLogP: 5.03
• TPSA: 91.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23473249) is 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2NCc2ccco2)SC1=S.

What is the InChIKey of 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is GUPJTIXAOKPBAK-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-4-6-7-8-11-28-23(30)20(33-24(28)32)13-18-16(3)19(14-25)22(29)27(5-2)21(18)26-15-17-10-9-12-31-17/h9-10,12-13,26H,4-8,11,15H2,1-3H3/b20-13-.

What are the key properties of 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 484.65 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-(furan-2-ylmethylamino)-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23473249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).