1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile

C28H34N4O2S2 — CID 18830987

About 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile

1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18830987) has the molecular formula C28H34N4O2S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18830987
• Molecular Formula: C28H34N4O2S2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: CCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCCc2ccccc2)SC1=S
• InChI: InChI=1S/C28H34N4O2S2/c1-4-6-7-8-12-17-32-27(34)24(36-28(32)35)18-22-20(3)23(19-29)26(33)31(5-2)25(22)30-16-15-21-13-10-9-11-14-21/h9-11,13-14,18,30H,4-8,12,15-17H2,1-3H3/b24-18+
• InChIKey: GZXUVXJQMRAKGA-HKOYGPOVSA-N
• XLogP: 5.87
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	5.87
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 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18830987) is 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is CCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCCc2ccccc2)SC1=S.

What is the InChIKey of 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The InChIKey is GZXUVXJQMRAKGA-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H34N4O2S2/c1-4-6-7-8-12-17-32-27(34)24(36-28(32)35)18-22-20(3)23(19-29)26(33)31(5-2)25(22)30-16-15-21-13-10-9-11-14-21/h9-11,13-14,18,30H,4-8,12,15-17H2,1-3H3/b24-18+.

What are the key properties of 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 522.74 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18830987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).