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

C27H32N4O2S2 — CID 18831497

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

4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile (PubChem CID 18831497) has the molecular formula C27H32N4O2S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831497
• Molecular Formula: C27H32N4O2S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCCc2ccccc2)SC1=S
• InChI: InChI=1S/C27H32N4O2S2/c1-4-6-10-16-31-26(33)23(35-27(31)34)17-21-19(3)22(18-28)25(32)30(15-5-2)24(21)29-14-13-20-11-8-7-9-12-20/h7-9,11-12,17,29H,4-6,10,13-16H2,1-3H3/b23-17+
• InChIKey: WPFXBVPJRBCGFF-HAVVHWLPSA-N
• XLogP: 5.48
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	5.48
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 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile?

The IUPAC name of 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile (CID 18831497) is 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile is CCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCCc2ccccc2)SC1=S.

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

The InChIKey is WPFXBVPJRBCGFF-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H32N4O2S2/c1-4-6-10-16-31-26(33)23(35-27(31)34)17-21-19(3)22(18-28)25(32)30(15-5-2)24(21)29-14-13-20-11-8-7-9-12-20/h7-9,11-12,17,29H,4-6,10,13-16H2,1-3H3/b23-17+.

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

4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile has a molecular weight of 508.71 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).