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

C26H30N4O2S2 — CID 18831766

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

1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18831766) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18831766
• Molecular Formula: C26H30N4O2S2
• Molecular Weight: 494.69 g/mol
• Exact Mass: 494.18
• IUPAC Name: 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: CCCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H30N4O2S2/c1-5-6-14-29-23(28-13-12-19-10-8-7-9-11-19)20(18(4)21(16-27)24(29)31)15-22-25(32)30(17(2)3)26(33)34-22/h7-11,15,17,28H,5-6,12-14H2,1-4H3/b22-15+
• InChIKey: GIAJZCNFRXWUER-PXLXIMEGSA-N
• XLogP: 5.09
• 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	494.69
LogP ≤ 5	5.09
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 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18831766) is 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is CCCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is GIAJZCNFRXWUER-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-5-6-14-29-23(28-13-12-19-10-8-7-9-11-19)20(18(4)21(16-27)24(29)31)15-22-25(32)30(17(2)3)26(33)34-22/h7-11,15,17,28H,5-6,12-14H2,1-4H3/b22-15+.

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

1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 494.69 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18831766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).